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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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Structure

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26026863
 
#1

BindingDB.org: 50026872
ChEMBL12: CHEMBL12044
ChEMBL12 10uM: CHEMBL12044
ChEMBL19: CHEMBL12044
PubChem: 44267786...5 total

ref: mol2, SDF, SMILES, flexibase
2.81,6.6,-14.89,2,5,0, 305.337, 3
lo: mol2, SDF, SMILES, flexibase
2.81,7.05,-39.88,3,5,1, 306.345, 3

Similar to: 26026871,
26026871
 
#2

BindingDB.org: 50026872
ChEMBL12: CHEMBL12044
ChEMBL12 10uM: CHEMBL12044
ChEMBL19: CHEMBL12044
PubChem: 44267786...5 total

ref: mol2, SDF, SMILES, flexibase
2.81,6.63,-14.91,2,5,0, 305.337, 3
lo: mol2, SDF, SMILES, flexibase
2.81,7.08,-39.79,3,5,1, 306.345, 3

Similar to: 26026863,
5610419
 
#3

BindingDB.org: 4619, 50370945
ChEMBL12: CHEMBL1204360, CHEMBL1774647, CHEMBL150581
ChEMBL12 10uM: CHEMBL150581, CHEMBL1204360
ChEMBL19: CHEMBL1774647, CHEMBL150581, CHEMBL1204360
Collaborative Drug Discovery: 1410285...17 total

ref: mol2, SDF, SMILES, flexibase
3.39,1.53,-8.82,1,5,0, 299.305, 4

Similar to: 588217,
13553756
 
#4

BindingDB.org: 50133766
ChEMBL12: CHEMBL120431
ChEMBL12 10uM: CHEMBL120431
ChEMBL19: CHEMBL120431
PubChem: 44345935...5 total

ref: mol2, SDF, SMILES, flexibase
2.90,6.93,-12.77,1,3,0, 257.243, 2
mid: mol2, SDF, SMILES, flexibase
2.90,7.35,-43.67,2,3,1, 258.251, 2
3815075
 
#5

BindingDB.org: 3533, 50370941
ChEMBL12: CHEMBL1204305, CHEMBL96065
ChEMBL12 10uM: CHEMBL96065, CHEMBL1204305
ChEMBL19: CHEMBL1204305, CHEMBL96065
Collaborative Drug Discovery: 1380062...17 total

ref: mol2, SDF, SMILES, flexibase
4.33,-0.25,-10.29,1,5,0, 407.211, 4
27184552
 
#6

BindingDB.org: 50060620
ChEMBL12: CHEMBL120428
ChEMBL12 10uM: CHEMBL120428
ChEMBL19: CHEMBL120428
PubChem: 5283425...5 total

ref: mol2, SDF, SMILES, flexibase
7.40,13.02,-10.34,2,3,0, 417.678, 18

Similar to: 33969604, 34637095, 38564438,
13528693
 
#7

BindingDB.org: 50095273, 50370940
ChEMBL12: CHEMBL65704, CHEMBL1204262
ChEMBL12 10uM: CHEMBL1204262, CHEMBL65704
ChEMBL19: CHEMBL65704, CHEMBL1204262
Collaborative Drug Discovery: 1378592...14 total

ref: mol2, SDF, SMILES, flexibase
5.09,10.93,-9.82,1,5,0, 435.265, 6

Similar to: 34602948, 34602950, 34609008,
13528690
 
#8

BindingDB.org: 50370936, 50095277
ChEMBL12: CHEMBL1773088, CHEMBL294126, CHEMBL1204261
ChEMBL12 10uM: CHEMBL294126, CHEMBL1204261
ChEMBL19: CHEMBL294126, CHEMBL1204261, CHEMBL1773088
Collaborative Drug Discovery: 1410261...16 total

ref: mol2, SDF, SMILES, flexibase
4.17,9.9,-11.07,1,5,0, 327.359, 6

Similar to: 34339132, 34339134,
29561723
 
#9

BindingDB.org: 50019668, 50367397
ChEMBL12: CHEMBL57072, CHEMBL1204224
ChEMBL12 10uM: CHEMBL1204224, CHEMBL57072
ChEMBL19: CHEMBL1204224, CHEMBL57072
Leadscope via PubChem: LS-134221...11 total

ref: mol2, SDF, SMILES, flexibase
4.36,7.43,-11.77,1,6,0, 414.509, 7
ref: mol2, SDF, SMILES, flexibase
4.30,11.16,-20.09,1,6,0, 414.509, 7
lo: mol2, SDF, SMILES, flexibase
4.30,12.04,-84.6,3,6,2, 416.525, 7
lo: mol2, SDF, SMILES, flexibase
4.30,11.56,-51.95,2,6,1, 415.517, 7
lo: mol2, SDF, SMILES, flexibase
4.36,10.37,-95.13,3,6,2, 416.525, 7
lo: mol2, SDF, SMILES, flexibase
4.36,9.91,-51.49,2,6,1, 415.517, 7
lo: mol2, SDF, SMILES, flexibase
4.36,9.54,-88.06,3,6,2, 416.525, 7
lo: mol2, SDF, SMILES, flexibase
4.36,9.08,-49.49,2,6,1, 415.517, 7
34718028
 
#10

ChEMBL12: CHEMBL120422
ChEMBL12 10uM: CHEMBL120422
ChEMBL19: CHEMBL120422
PubChem: 44346246
ref: mol2, SDF, SMILES, flexibase
2.72,0.61,-11.91,2,5,0, 303.421, 10

Similar to: 1536107, 14276233,
34718026
 
#11

ChEMBL12: CHEMBL120422
ChEMBL12 10uM: CHEMBL120422
ChEMBL19: CHEMBL120422
PubChem: 44346246
ref: mol2, SDF, SMILES, flexibase
2.72,0.6,-11.82,2,5,0, 303.421, 10

Similar to: 1536107, 14276233,
29556604
 
#12

BindingDB.org: 50367396, 50019680
ChEMBL12: CHEMBL1204216, CHEMBL56932
ChEMBL12 10uM: CHEMBL1204216
ChEMBL19: CHEMBL1204216, CHEMBL56932
PubChem: 13557462...8 total

ref: mol2, SDF, SMILES, flexibase
4.92,8.19,-12.15,1,6,0, 428.536, 8
ref: mol2, SDF, SMILES, flexibase
4.85,11.92,-18.7,1,6,0, 428.536, 8
lo: mol2, SDF, SMILES, flexibase
4.85,12.35,-45.98,2,6,1, 429.544, 8
lo: mol2, SDF, SMILES, flexibase
4.85,12.32,-52.51,2,6,1, 429.544, 8
lo: mol2, SDF, SMILES, flexibase
4.92,10.68,-50.03,2,6,1, 429.544, 8
lo: mol2, SDF, SMILES, flexibase
4.92,11.14,-91.92,3,6,2, 430.552, 8
lo: mol2, SDF, SMILES, flexibase
4.92,9.84,-47.83,2,6,1, 429.544, 8
lo: mol2, SDF, SMILES, flexibase
4.92,10.31,-86.78,3,6,2, 430.552, 8
29553999
 
#13

BindingDB.org: 50367393, 50019665
ChEMBL12: CHEMBL56588, CHEMBL1204215
ChEMBL12 10uM: CHEMBL1204215, CHEMBL56588
ChEMBL19: CHEMBL56588, CHEMBL1204215
PubChem: 13557496...9 total

ref: mol2, SDF, SMILES, flexibase
3.73,7.82,-12.77,1,6,0, 400.482, 6
ref: mol2, SDF, SMILES, flexibase
3.66,10.45,-20.44,1,6,0, 400.482, 6
lo: mol2, SDF, SMILES, flexibase
3.66,11.34,-84.25,3,6,2, 402.498, 6
lo: mol2, SDF, SMILES, flexibase
3.66,10.87,-46.8,2,6,1, 401.49, 6
lo: mol2, SDF, SMILES, flexibase
3.66,10.93,-52.84,2,6,1, 401.49, 6
lo: mol2, SDF, SMILES, flexibase
3.73,9.2,-51.08,2,6,1, 401.49, 6
lo: mol2, SDF, SMILES, flexibase
3.73,9.63,-103.84,3,6,2, 402.498, 6
lo: mol2, SDF, SMILES, flexibase
3.73,8.37,-50.06,2,6,1, 401.49, 6
lo: mol2, SDF, SMILES, flexibase
3.73,8.79,-100.36,3,6,2, 402.498, 6
29561097
 
#14

BindingDB.org: 50367394, 50019672
ChEMBL12: CHEMBL60764, CHEMBL1204213
ChEMBL12 10uM: CHEMBL1204213
ChEMBL19: CHEMBL1204213, CHEMBL60764
PubChem: 13557458...8 total

ref: mol2, SDF, SMILES, flexibase
4.15,6.63,-11.57,1,6,0, 400.482, 6
ref: mol2, SDF, SMILES, flexibase
4.08,10.36,-18.29,1,6,0, 400.482, 6
lo: mol2, SDF, SMILES, flexibase
4.08,10.78,-45.48,2,6,1, 401.49, 6
lo: mol2, SDF, SMILES, flexibase
4.08,10.77,-54.8,2,6,1, 401.49, 6
lo: mol2, SDF, SMILES, flexibase
4.15,9.11,-52.1,2,6,1, 401.49, 6
lo: mol2, SDF, SMILES, flexibase
4.15,8.28,-48.87,2,6,1, 401.49, 6
2572485
 
#15

CiVentiChem: CV-5860
Tractus: TRA0032000
Alfa Chemistry (Depleted): ACM171745134
BindingDB.org: 3556, 50370933
ChEMBL12: CHEMBL35820...19 total

ref: mol2, SDF, SMILES, flexibase
4.81,-0.15,-10.09,1,5,0, 388.265, 6

Similar to: 34326075, 34391855, 34391856, 38413467, ... 4 in total.
13475416
 
#16

BindingDB.org: 50024220
ChEMBL12: CHEMBL120418
ChEMBL12 10uM: CHEMBL120418
ChEMBL19: CHEMBL120418
PubChem: 13763156...6 total

ref: mol2, SDF, SMILES, flexibase
0.84,-0.13,-11.98,2,4,0, 249.338, 1
hi: mol2, SDF, SMILES, flexibase
0.84,0.35,-42.1,1,4,-1, 248.33, 1
600292
 
#17

ChemMol: 44024737, 97900825
Molport: MolPort-008-002-438
Active BioPharma: 1703
AK Scientific: X7470, W3343
AKOS: AKOS003077033...84 total

ref: mol2, SDF, SMILES, flexibase
4.06,8.59,-10.58,1,5,0, 360.211, 4

Similar to: 36452939, 38426175,
42920314
 
#18

BindingDB.org: 50298003, 50378119
ChEMBL12: CHEMBL1615577, CHEMBL1204125, CHEMBL558334, CHEMBL1204402
ChEMBL12 10uM: CHEMBL558334, CHEMBL1204125
ChEMBL19: CHEMBL1204125, CHEMBL558334, CHEMBL1615577, CHEMBL1204402
PubChem: 12002802...13 total

ref: mol2, SDF, SMILES, flexibase
1.31,3.11,-13.17,0,7,0, 283.27, 1
mid: mol2, SDF, SMILES, flexibase
1.09,3.34,-49.51,1,7,-1, 284.278, 2
42920313
 
#19

BindingDB.org: 50298003, 50378119
ChEMBL12: CHEMBL1615577, CHEMBL1204125, CHEMBL558334, CHEMBL1204402
ChEMBL12 10uM: CHEMBL558334, CHEMBL1204125
ChEMBL19: CHEMBL1204125, CHEMBL558334, CHEMBL1615577, CHEMBL1204402
PubChem: 12002802...13 total

ref: mol2, SDF, SMILES, flexibase
1.31,3.11,-13.18,0,7,0, 283.27, 1
mid: mol2, SDF, SMILES, flexibase
1.09,3.34,-49.53,1,7,-1, 284.278, 2
13649934
 
#20

BindingDB.org: 50368271, 50012003
ChEMBL12: CHEMBL609423, CHEMBL289342, CHEMBL1204112
ChEMBL12 10uM: CHEMBL1204112
ChEMBL19: CHEMBL40487, CHEMBL289342, CHEMBL609423, CHEMBL1204112
Leadscope via PubChem: LS-62331...15 total

ref: mol2, SDF, SMILES, flexibase
-4.68,17.11,-76.94,0,8,2, 526.674, 11
49068005
 
#21

BindingDB.org: 50378747, 50315670
ChEMBL12: CHEMBL1089135, CHEMBL1204056
ChEMBL12 10uM: CHEMBL1204056
ChEMBL19: CHEMBL1089135, CHEMBL1204056
PubChem: 46885526...9 total

ref: mol2, SDF, SMILES, flexibase
3.52,10.01,-17.82,1,6,0, 456.537, 4
lo: mol2, SDF, SMILES, flexibase
3.52,10.16,-47.72,2,6,1, 457.545, 4
49067564
 
#22

BindingDB.org: 50378748, 50315671
ChEMBL12: CHEMBL1204054, CHEMBL1089462
ChEMBL12 10uM: CHEMBL1204054
ChEMBL19: CHEMBL1204054, CHEMBL1089462
PubChem: 46885524...9 total

ref: mol2, SDF, SMILES, flexibase
4.09,8.97,-17.02,1,6,0, 458.553, 5
lo: mol2, SDF, SMILES, flexibase
4.09,9.09,-46.74,2,6,1, 459.561, 5
49051765
 
#23

BindingDB.org: 50378701, 50311387
ChEMBL12: CHEMBL1204025, CHEMBL1077459
ChEMBL12 10uM: CHEMBL1204025
ChEMBL19: CHEMBL1077459, CHEMBL1204025
PubChem: 44473653...9 total

ref: mol2, SDF, SMILES, flexibase
2.96,2.17,-9.56,2,5,0, 283.397, 4
mid: mol2, SDF, SMILES, flexibase
2.96,2.64,-39.9,3,5,1, 284.405, 4
hi: mol2, SDF, SMILES, flexibase
2.96,2.15,-39.54,1,5,-1, 282.389, 4
44673537
 
#24

BindingDB.org: 50378535, 50303077
ChEMBL12: CHEMBL584934, CHEMBL1229762, CHEMBL1204012
ChEMBL12 10uM: CHEMBL1204012
ChEMBL19: CHEMBL1204012, CHEMBL584934
Collaborative Drug Discovery: 1410254...15 total

ref: mol2, SDF, SMILES, flexibase
1.18,10.07,-20.57,2,9,0, 394.483, 5
lo: mol2, SDF, SMILES, flexibase
1.18,9.84,-35.74,3,9,1, 395.491, 5

Similar to: 45256145, 45256149, 45259078, 45259080, 45260435, ... 8 in total.
45319125
 
#25

BindingDB.org: 50303077, 50378535
ChEMBL12: CHEMBL1204012, CHEMBL584934
ChEMBL12 10uM: CHEMBL1204012
ChEMBL19: CHEMBL584934, CHEMBL1204012
Collaborative Drug Discovery: 1406607...12 total

ref: mol2, SDF, SMILES, flexibase
1.18,10.22,-20.94,2,9,0, 394.483, 5
lo: mol2, SDF, SMILES, flexibase
1.18,9.87,-35.02,3,9,1, 395.491, 5

Similar to: 44673537,
28863603
 
#26

BindingDB.org: 50225209
ChEMBL12: CHEMBL1195234, CHEMBL1203985
ChEMBL12 10uM: CHEMBL1203985
ChEMBL19: CHEMBL1195234, CHEMBL1203985
PubChem: 44435833...11 total

ref: mol2, SDF, SMILES, flexibase
2.11,15.7,-50.77,3,8,1, 574.79, 16
mid: mol2, SDF, SMILES, flexibase
2.11,16.06,-77.51,4,8,2, 575.798, 16
27109796
 
#27

BindingDB.org: 50121482
ChEMBL12: CHEMBL120397
ChEMBL12 10uM: CHEMBL120397
ChEMBL19: CHEMBL120397
PubChem: 21047538...5 total

ref: mol2, SDF, SMILES, flexibase
6.96,15.11,-12.96,4,7,0, 555.698, 8
lo: mol2, SDF, SMILES, flexibase
6.96,15.5,-41.83,5,7,1, 556.706, 8
14975837
 
#28

BindingDB.org: 21318
ChEMBL12: CHEMBL270910, CHEMBL1203961
ChEMBL12 10uM: CHEMBL1203961
ChEMBL19: CHEMBL270910, CHEMBL1203961
PubChem: 49861285...10 total

ref: mol2, SDF, SMILES, flexibase
3.77,10.04,-7.85,0,4,0, 368.521, 5
28970215
 
#29

BindingDB.org: 27383
ChEMBL12: CHEMBL403563, CHEMBL1203954
ChEMBL12 10uM: CHEMBL1203954
ChEMBL19: CHEMBL403563, CHEMBL1203954
Collaborative Drug Discovery: 1410798...12 total

ref: mol2, SDF, SMILES, flexibase
-0.12,2.4,-21.47,2,5,0, 214.228, 1

Similar to: 34645761, 38619236,
13676226
 
#30

BindingDB.org: 50370934, 50177115
ChEMBL12: CHEMBL1774651, CHEMBL225324, CHEMBL1203940
ChEMBL12 10uM: CHEMBL1203940
ChEMBL19: CHEMBL1774651, CHEMBL1203940, CHEMBL225324
Collaborative Drug Discovery: 1410797...14 total

ref: mol2, SDF, SMILES, flexibase
4.19,9.9,-9.66,1,5,0, 327.359, 6

Similar to: 34339132, 34339134,
13676224
 
#31

BindingDB.org: 50370938, 50177116
ChEMBL12: CHEMBL1774650, CHEMBL225199, CHEMBL1203939
ChEMBL12 10uM: CHEMBL1203939
ChEMBL19: CHEMBL1203939, CHEMBL1774650, CHEMBL225199
Collaborative Drug Discovery: 1410796...14 total

ref: mol2, SDF, SMILES, flexibase
4.14,10.12,-8.45,1,5,0, 327.359, 6
1386814
 
#32

eMolecules: 4862507
Molport: MolPort-002-854-798
AKOS: AKOS002366627
IBScreen: STOCK7S-01490
KeyOrganics: 11N-106...22 total

ref: mol2, SDF, SMILES, flexibase
2.70,7.84,-9.82,1,5,0, 313.332, 5
lo: mol2, SDF, SMILES, flexibase
2.70,8.31,-35.71,2,5,1, 314.34, 5
26656580
 
#33

ChEMBL12: CHEMBL93169
ChEMBL12 10uM: CHEMBL93169
ChEMBL19: CHEMBL93169
IBM Patent Data: 136184263
PubChem: 11777458...5 total

ref: mol2, SDF, SMILES, flexibase
1.65,4.4,-51,1,4,-1, 261.084, 0
mid: mol2, SDF, SMILES, flexibase
1.44,3.28,-32.24,2,4,0, 262.092, 0

Similar to: 26491540,
26491540
 
#34

BindingDB.org: 50059247
ChEMBL12: CHEMBL93169, CHEMBL82086
ChEMBL12 10uM: CHEMBL93169
ChEMBL19: CHEMBL82086, CHEMBL93169
IBM Patent Data: 136184263...9 total

ref: mol2, SDF, SMILES, flexibase
1.65,4.5,-45.34,1,4,-1, 261.084, 0
mid: mol2, SDF, SMILES, flexibase
1.44,3.36,-28.52,2,4,0, 262.092, 0

Similar to: 26656580, 26656583, 26656588,
26656583
 
#35

ChEMBL12: CHEMBL93169
ChEMBL12 10uM: CHEMBL93169
ChEMBL19: CHEMBL93169
IBM Patent Data: 136184263
PubChem: 11777458...5 total

ref: mol2, SDF, SMILES, flexibase
1.65,4.5,-45.37,1,4,-1, 261.084, 0
mid: mol2, SDF, SMILES, flexibase
1.44,3.36,-28.51,2,4,0, 262.092, 0

Similar to: 26491540,
26656588
 
#36

ChEMBL12: CHEMBL93169
ChEMBL12 10uM: CHEMBL93169
ChEMBL19: CHEMBL93169
IBM Patent Data: 136184263
PubChem: 11777458...5 total

ref: mol2, SDF, SMILES, flexibase
1.65,4.41,-45.58,1,4,-1, 261.084, 0
mid: mol2, SDF, SMILES, flexibase
1.44,3.27,-26.53,2,4,0, 262.092, 0

Similar to: 26491540,
26656575
 
#37

BindingDB.org: 50105553
ChEMBL12: CHEMBL93168
ChEMBL12 10uM: CHEMBL93168
ChEMBL19: CHEMBL93168
PubChem: 70199011...7 total

ref: mol2, SDF, SMILES, flexibase
6.47,17.38,-54.79,1,3,1, 504.492, 5
26654461
 
#38

BindingDB.org: 50283649
ChEMBL12: CHEMBL93167
ChEMBL12 10uM: CHEMBL93167
ChEMBL19: CHEMBL93167
PubChem: 44325087...5 total

ref: mol2, SDF, SMILES, flexibase
0.99,7.81,-127.47,3,8,-2, 438.461, 10
lo: mol2, SDF, SMILES, flexibase
0.99,6.65,-67.85,4,8,-1, 439.469, 10
13474216
 
#39

BindingDB.org: 50114631
ChEMBL12: CHEMBL93166
ChEMBL12 10uM: CHEMBL93166
ChEMBL19: CHEMBL93166
ref: mol2, SDF, SMILES, flexibase
4.06,7.78,-22.87,3,3,0, 343.296, 5

Similar to: 37858369, 37858374,
26655229
 
#40

BindingDB.org: 50290651
ChEMBL12: CHEMBL93163
ChEMBL12 10uM: CHEMBL93163
ChEMBL19: CHEMBL93163
PubChem: 10252386...5 total

ref: mol2, SDF, SMILES, flexibase
6.04,6.62,-49.05,6,5,1, 435.673, 13
hi: mol2, SDF, SMILES, flexibase
6.04,6.2,-11.46,5,5,0, 434.665, 13
23357728
 
#41

BindingDB.org: 297
ChEMBL12: CHEMBL93162
ChEMBL12 10uM: CHEMBL93162
ChEMBL19: CHEMBL93162
PubChem: 461624...5 total

ref: mol2, SDF, SMILES, flexibase
5.63,6.98,-63.16,4,10,1, 635.892, 12
mid: mol2, SDF, SMILES, flexibase
5.63,4.7,-17.86,3,10,0, 634.884, 12
mid: mol2, SDF, SMILES, flexibase
5.63,6.89,-55.97,4,10,1, 635.892, 12

Similar to: 23357731, 23357725, 23357710, 23357716, 23357719, ... 6 in total.
26661775
 
#42

BindingDB.org: 50122364
ChEMBL12: CHEMBL93161
ChEMBL12 10uM: CHEMBL93161
ChEMBL19: CHEMBL93161
Collaborative Drug Discovery: 1380217...6 total

ref: mol2, SDF, SMILES, flexibase
6.53,13.07,-47.43,2,7,1, 620.577, 7
hi: mol2, SDF, SMILES, flexibase
6.53,10.53,-12.25,1,7,0, 619.569, 7
lo: mol2, SDF, SMILES, flexibase
6.53,15.38,-133.16,3,7,2, 621.585, 7
13742175
 
#43

BindingDB.org: 50031957
ChEMBL12: CHEMBL93159
ChEMBL12 10uM: CHEMBL93159
ChEMBL19: CHEMBL93159
PubChem: 10004498...5 total

ref: mol2, SDF, SMILES, flexibase
5.14,14.69,-49.28,0,7,-1, 460.565, 5
mid: mol2, SDF, SMILES, flexibase
5.15,15.08,-55.64,1,7,0, 461.573, 5
lo: mol2, SDF, SMILES, flexibase
5.15,14.9,-67.94,1,7,0, 461.573, 5
lo: mol2, SDF, SMILES, flexibase
5.15,15.32,-113.76,2,7,1, 462.581, 5
lo: mol2, SDF, SMILES, flexibase
5.14,14.74,-15.5,1,7,0, 461.573, 5

Similar to: 38560553, 38560554,
4821963
 
#44

BindingDB.org: 50090062
ChEMBL12: CHEMBL93153
ChEMBL12 10uM: CHEMBL93153
ChEMBL19: CHEMBL93153
PubChem: 416460...7 total

ref: mol2, SDF, SMILES, flexibase
2.18,7.27,-29.05,5,5,1, 273.147, 1

Similar to: 17353521,
17353521
 
#45

BindingDB.org: 50090062
ChEMBL12: CHEMBL93153
ChEMBL12 10uM: CHEMBL93153
ChEMBL19: CHEMBL93153
PubChem: 416460...7 total

ref: mol2, SDF, SMILES, flexibase
2.18,7.16,-30.53,5,5,1, 273.147, 1

Similar to: 4821963,
26663294
 
#46

BindingDB.org: 50081506
ChEMBL12: CHEMBL93151
ChEMBL12 10uM: CHEMBL93151
ChEMBL19: CHEMBL93151
SureChEMBL: SCHEMBL7423238...5 total

ref: mol2, SDF, SMILES, flexibase
1.14,1.81,-51.57,6,9,1, 480.979, 6
hi: mol2, SDF, SMILES, flexibase
1.14,3.55,-51.7,5,9,0, 479.971, 6

Similar to: 4392763,
25993651
 
#47

BindingDB.org: 50024117
ChEMBL12: CHEMBL9315
ChEMBL12 10uM: CHEMBL9315
ChEMBL19: CHEMBL9315
PubChem: 44265770...5 total

ref: mol2, SDF, SMILES, flexibase
-0.80,-5.73,-39.85,7,6,1, 276.353, 3

Similar to: 38218854,
25993644
 
#48

BindingDB.org: 50024117
ChEMBL12: CHEMBL9315
ChEMBL12 10uM: CHEMBL9315
ChEMBL19: CHEMBL9315
PubChem: 44265770...5 total

ref: mol2, SDF, SMILES, flexibase
-0.80,-3.06,-30.89,7,6,1, 276.353, 3

Similar to: 38218854,
25993635
 
#49

BindingDB.org: 50024117
ChEMBL12: CHEMBL9315
ChEMBL12 10uM: CHEMBL9315
ChEMBL19: CHEMBL9315
PubChem: 44265770...5 total

ref: mol2, SDF, SMILES, flexibase
-0.80,-6.53,-41.38,7,6,1, 276.353, 3

Similar to: 38218854,
25993628
 
#50

BindingDB.org: 50024117
ChEMBL12: CHEMBL9315
ChEMBL12 10uM: CHEMBL9315
ChEMBL19: CHEMBL9315
PubChem: 44265770...5 total

ref: mol2, SDF, SMILES, flexibase
-0.80,-6.61,-44.31,7,6,1, 276.353, 3

Similar to: 38218854,
13652950
 
#51

BindingDB.org: 50081492, 50171343
ChEMBL12: CHEMBL93146, CHEMBL190308
ChEMBL12 10uM: CHEMBL93146, CHEMBL190308
ChEMBL19: CHEMBL93146, CHEMBL190308
PubChem: 44398883...11 total

ref: mol2, SDF, SMILES, flexibase
1.13,5.64,-35.3,1,3,1, 193.27, 3
mid: mol2, SDF, SMILES, flexibase
1.13,5.92,-82.59,2,3,2, 194.278, 3
3928608
 
#52

BindingDB.org: 50122365
ChEMBL12: CHEMBL93140
ChEMBL12 10uM: CHEMBL93140
ChEMBL19: CHEMBL93140
Collaborative Drug Discovery: 1380216...6 total

ref: mol2, SDF, SMILES, flexibase
6.77,-1.31,-46.54,2,6,1, 565.497, 5
lo: mol2, SDF, SMILES, flexibase
6.77,-1.2,-90.41,3,6,2, 566.505, 5

Similar to: 22448559, 26654696,
3976619
 
#53

BindingDB.org: 50105510
ChEMBL12: CHEMBL93139
ChEMBL12 10uM: CHEMBL93139
ChEMBL19: CHEMBL93139
PubChem: 9917824...7 total

ref: mol2, SDF, SMILES, flexibase
6.24,17.87,-55.39,1,10,1, 635.807, 15

Similar to: 26502224,
26661637
 
#54

ChEMBL12: CHEMBL93131
ChEMBL12 10uM: CHEMBL93131
ChEMBL19: CHEMBL93131
PubChem: 44325588
ref: mol2, SDF, SMILES, flexibase
2.78,6.25,-48.34,4,4,1, 404.328, 3
mid: mol2, SDF, SMILES, flexibase
2.78,5.96,-10.64,3,4,0, 403.32, 3
25995525
 
#55

BindingDB.org: 50051005
ChEMBL12: CHEMBL9313
ChEMBL12 10uM: CHEMBL9313
ChEMBL19: CHEMBL9313
PubChem: 70085148...6 total

ref: mol2, SDF, SMILES, flexibase
6.65,16.26,-45.17,1,8,0, 538.685, 14
hi: mol2, SDF, SMILES, flexibase
6.65,14.59,-51.8,0,8,-1, 537.677, 14

Similar to: 38212243, 38212244, 38232974, 38399648, 38453696, ... 14 in total.
13824095
 
#56

BindingDB.org: 50009639
ChEMBL12: CHEMBL93126
ChEMBL12 10uM: CHEMBL93126
ChEMBL19: CHEMBL93126
PubChem: 44325386...5 total

ref: mol2, SDF, SMILES, flexibase
0.38,3.1,-35.16,1,4,1, 180.231, 1

Similar to: 36762370, 36762372,
3783350
 
#57

BindingDB.org: 50039727
ChEMBL12: CHEMBL93123
ChEMBL12 10uM: CHEMBL93123
ChEMBL19: CHEMBL93123
Leadscope via PubChem: LS-27354...8 total

ref: mol2, SDF, SMILES, flexibase
5.67,1.6,-47.27,2,5,1, 440.567, 7

Similar to: 38733714,
26652203
 
#58

BindingDB.org: 50045382
ChEMBL12: CHEMBL93122
ChEMBL12 10uM: CHEMBL93122
ChEMBL19: CHEMBL93122
PubChem: 44324330...5 total

ref: mol2, SDF, SMILES, flexibase
1.91,6.15,-51.69,1,8,-1, 391.359, 2

Similar to: 34026126, 34038723, 34538683,
13832881
 
#59

BindingDB.org: 50045382
ChEMBL12: CHEMBL93122
ChEMBL12 10uM: CHEMBL93122
ChEMBL19: CHEMBL93122
PubChem: 69297196...7 total

ref: mol2, SDF, SMILES, flexibase
1.91,6.35,-50.7,1,8,-1, 391.359, 2
lo: mol2, SDF, SMILES, flexibase
1.91,6.6,-63.83,2,8,0, 392.367, 2

Similar to: 34026126, 34038723, 34538683,
23357716
 
#60

BindingDB.org: 293
ChEMBL12: CHEMBL93113
ChEMBL12 10uM: CHEMBL93113
ChEMBL19: CHEMBL93113
PubChem: 461618...5 total

ref: mol2, SDF, SMILES, flexibase
5.47,6.69,-57.07,4,10,1, 623.881, 14
hi: mol2, SDF, SMILES, flexibase
5.47,4.71,-19.93,3,10,0, 622.873, 14

Similar to: 23357719, 23357722, 23357725, 23357728, 23357731, ... 10 in total.
13733990
 
#61

BindingDB.org: 50044001
ChEMBL12: CHEMBL93106
ChEMBL12 10uM: CHEMBL93106
ChEMBL19: CHEMBL93106
PubChem: 10093851...5 total

ref: mol2, SDF, SMILES, flexibase
4.59,10.78,-42.1,2,5,1, 425.593, 9

Similar to: 13733981, 13733987,
13733981
 
#62

BindingDB.org: 50044001
ChEMBL12: CHEMBL93106
ChEMBL12 10uM: CHEMBL93106
ChEMBL19: CHEMBL93106
PubChem: 10093851...5 total

ref: mol2, SDF, SMILES, flexibase
4.59,10.84,-41.88,2,5,1, 425.593, 9

Similar to: 13733987, 13733990,
13733987
 
#63

BindingDB.org: 50044001
ChEMBL12: CHEMBL93106
ChEMBL12 10uM: CHEMBL93106
ChEMBL19: CHEMBL93106
PubChem: 10093851...5 total

ref: mol2, SDF, SMILES, flexibase
4.59,10.88,-43.48,2,5,1, 425.593, 9

Similar to: 13733990, 13733981,
13738262
 
#64

BindingDB.org: 50039744
ChEMBL12: CHEMBL93101, CHEMBL1193525, CHEMBL544948
ChEMBL12 10uM: CHEMBL93101
ChEMBL19: CHEMBL544948, CHEMBL93101, CHEMBL1193525
PubChem: 10263410...11 total

ref: mol2, SDF, SMILES, flexibase
3.01,6.77,-36.2,2,2,1, 234.363, 4

Similar to: 29307662,
13726082
 
#65

BindingDB.org: 50004393
ChEMBL12: CHEMBL93098, CHEMBL1179674
ChEMBL12 10uM: CHEMBL93098
ChEMBL19: CHEMBL93098, CHEMBL1179674
PubChem: 14991339...8 total

ref: mol2, SDF, SMILES, flexibase
1.46,10.31,-121.78,1,8,-2, 467.909, 10
13780346
 
#66

BindingDB.org: 50065522
ChEMBL12: CHEMBL93097
ChEMBL12 10uM: CHEMBL93097
ChEMBL19: CHEMBL93097
PubChem: 10599453...5 total

ref: mol2, SDF, SMILES, flexibase
4.99,11.61,-59.69,0,7,-1, 444.463, 9
26666011
 
#67

BindingDB.org: 50283755
ChEMBL12: CHEMBL93094
ChEMBL12 10uM: CHEMBL93094
ChEMBL19: CHEMBL93094
PubChem: 44326873...5 total

ref: mol2, SDF, SMILES, flexibase
-1.66,3.28,-92.59,5,7,0, 379.548, 14
hi: mol2, SDF, SMILES, flexibase
-1.66,2.95,-65.81,4,7,-1, 378.54, 14
hi: mol2, SDF, SMILES, flexibase
-1.66,3.74,-86.96,5,7,-1, 378.54, 14

Similar to: 42170662, 42170666, 42170668,
1490443
 
#68

BindingDB.org: 13861
ChEMBL12: CHEMBL93087
ChEMBL12 10uM: CHEMBL93087
ChEMBL19: CHEMBL93087
ChemDB: 6914428...8 total

ref: mol2, SDF, SMILES, flexibase
4.24,-1.99,-39,5,5,1, 425.556, 6

Similar to: 34654919, 38232162,
13726075
 
#69

BindingDB.org: 50004369
ChEMBL12: CHEMBL93086
ChEMBL12 10uM: CHEMBL93086
ChEMBL19: CHEMBL93086
PubChem: 14991337...5 total

ref: mol2, SDF, SMILES, flexibase
1.53,10,-123.51,1,8,-2, 467.909, 9

Similar to: 13726079,
26663143
 
#70

BindingDB.org: 50283721
ChEMBL12: CHEMBL93082
ChEMBL12 10uM: CHEMBL93082
ChEMBL19: CHEMBL93082
PubChem: 451727...5 total

ref: mol2, SDF, SMILES, flexibase
5.02,6.79,-60.8,7,11,1, 596.749, 15

Similar to: 3932270, 3932267,
13532583
 
#71

BindingDB.org: 50138130
ChEMBL12: CHEMBL93076
ChEMBL12 10uM: CHEMBL93076
ChEMBL19: CHEMBL93076
PubChem: 11774447...5 total

ref: mol2, SDF, SMILES, flexibase
1.88,8.41,-19.03,1,9,0, 419.319, 6
26653527
 
#72

BindingDB.org: 50288308
ChEMBL12: CHEMBL93060
ChEMBL12 10uM: CHEMBL93060
ChEMBL19: CHEMBL93060
PubChem: 44325514...5 total

ref: mol2, SDF, SMILES, flexibase
0.46,3.17,-52.29,3,4,1, 240.352, 2
mid: mol2, SDF, SMILES, flexibase
0.46,2.83,-12.11,2,4,0, 239.344, 2

Similar to: 38410010, 38410011,
26653522
 
#73

BindingDB.org: 50288308
ChEMBL12: CHEMBL93060
ChEMBL12 10uM: CHEMBL93060
ChEMBL19: CHEMBL93060
PubChem: 44325514...5 total

ref: mol2, SDF, SMILES, flexibase
0.46,3.55,-54.21,3,4,1, 240.352, 2
mid: mol2, SDF, SMILES, flexibase
0.46,3.24,-9.67,2,4,0, 239.344, 2

Similar to: 38410010, 38410011,
3830569
 
#74

ChemMol: 30103142, 44003080
Enolase via KEGG (EFI): C06662_1
Molport: MolPort-023-220-499
AK Scientific: Q335
American Custom Chemicals Corp.: API0005516...140 total

ref: mol2, SDF, SMILES, flexibase
-2.42,-3.38,-49.41,1,6,-1, 198.154, 2

Similar to: 4097224, 4554508, 4554509, 4554510, 4554511, ... 11 in total.
26654696
 
#75

BindingDB.org: 50122362
ChEMBL12: CHEMBL93059
ChEMBL12 10uM: CHEMBL93059
ChEMBL19: CHEMBL93059
Collaborative Drug Discovery: 1380184...6 total

ref: mol2, SDF, SMILES, flexibase
5.51,9.57,-57.45,3,6,1, 523.416, 4
hi: mol2, SDF, SMILES, flexibase
5.51,8.16,-13.34,2,6,0, 522.408, 4

Similar to: 3928608,
3831843
 
#76

BindingDB.org: 13864
ChEMBL12: CHEMBL93050
ChEMBL12 10uM: CHEMBL93050
ChEMBL19: CHEMBL93050
PubChem: 70171458...6 total

ref: mol2, SDF, SMILES, flexibase
3.84,-2.62,-99.63,8,8,2, 533.632, 11
1546850
 
#77

BindingDB.org: 50004387
ChEMBL12: CHEMBL93048
ChEMBL12 10uM: CHEMBL93048
ChEMBL19: CHEMBL93048
PubChem: 14991357...5 total

ref: mol2, SDF, SMILES, flexibase
2.36,0.41,-124.52,1,8,-2, 530.339, 10

Similar to: 1546851, 1546858, 26666796, 43009357, ... 4 in total.
13756830
 
#78

BindingDB.org: 50052115
ChEMBL12: CHEMBL93042
ChEMBL12 10uM: CHEMBL93042
ChEMBL19: CHEMBL93042
IBM Patent Data: 136294003...9 total

ref: mol2, SDF, SMILES, flexibase
1.31,3.58,-45.3,5,9,1, 483.626, 6

Similar to: 34369424, 34369425, 34369426, 34369427, ... 4 in total.
36011779
 
#79

BindingDB.org: 50013490
ChEMBL12: CHEMBL9304
ChEMBL12 10uM: CHEMBL9304
ChEMBL19: CHEMBL9304
PubChem: 44265975...5 total

ref: mol2, SDF, SMILES, flexibase
4.22,7.24,-35.45,2,2,1, 258.385, 1

Similar to: 34418493, 31555424, 34614607, 3635191, ... 4 in total.
34614607
 
#80

BindingDB.org: 50013490
ChEMBL12: CHEMBL9304
ChEMBL12 10uM: CHEMBL9304
ChEMBL19: CHEMBL9304
PubChem: 15628829...7 total

ref: mol2, SDF, SMILES, flexibase
4.22,7.49,-35.76,2,2,1, 258.385, 1

Similar to: 36011779, 34418493, 31555424, 3635191, ... 4 in total.
1546852
 
#81

BindingDB.org: 50004373
ChEMBL12: CHEMBL93037
ChEMBL12 10uM: CHEMBL93037
ChEMBL19: CHEMBL93037
PubChem: 14991356...5 total

ref: mol2, SDF, SMILES, flexibase
1.91,0.31,-125.73,1,8,-2, 554.372, 10

Similar to: 13726046, 13726057, 26666796, 43009357, ... 5 in total.
26666178
 
#82

BindingDB.org: 50014230
ChEMBL12: CHEMBL93035
ChEMBL12 10uM: CHEMBL93035
ChEMBL19: CHEMBL93035
PubChem: 13903202...5 total

ref: mol2, SDF, SMILES, flexibase
2.58,8.78,-45.89,1,3,1, 328.457, 2
mid: mol2, SDF, SMILES, flexibase
2.58,6.56,-11.22,0,3,0, 327.449, 2
26666174
 
#83

BindingDB.org: 50014230, 50367556, 50021881
ChEMBL12: CHEMBL1743772, CHEMBL33353, CHEMBL93035
ChEMBL12 10uM: CHEMBL1743772, CHEMBL93035
ChEMBL19: CHEMBL1743772, CHEMBL33353, CHEMBL93035
PubChem: 13903202...12 total

ref: mol2, SDF, SMILES, flexibase
2.58,9.12,-44.37,1,3,1, 328.457, 2
mid: mol2, SDF, SMILES, flexibase
2.58,7.92,-11.53,0,3,0, 327.449, 2
13523014
 
#84

BindingDB.org: 50129913
ChEMBL12: CHEMBL93034
ChEMBL12 10uM: CHEMBL93034
ChEMBL19: CHEMBL93034
PubChem: 10912330...9 total

ref: mol2, SDF, SMILES, flexibase
2.78,7.12,-37.96,2,3,1, 263.405, 3
13780380
 
#85

BindingDB.org: 50065568
ChEMBL12: CHEMBL93030
ChEMBL12 10uM: CHEMBL93030
ChEMBL19: CHEMBL93030
PubChem: 9952195...5 total

ref: mol2, SDF, SMILES, flexibase
3.61,9.97,-53.87,2,5,1, 388.459, 10
26658804
 
#86

BindingDB.org: 50122356
ChEMBL12: CHEMBL93028
ChEMBL12 10uM: CHEMBL93028
ChEMBL19: CHEMBL93028
Collaborative Drug Discovery: 1380179...6 total

ref: mol2, SDF, SMILES, flexibase
6.58,11.32,-48.11,2,6,1, 563.481, 5
hi: mol2, SDF, SMILES, flexibase
6.58,8.99,-13.24,1,6,0, 562.473, 5
13780967
 
#87

BindingDB.org: 50066523
ChEMBL12: CHEMBL93027
ChEMBL12 10uM: CHEMBL93027
ChEMBL19: CHEMBL93027
PubChem: 10494026...6 total

ref: mol2, SDF, SMILES, flexibase
4.73,10.23,-8.53,1,4,0, 294.354, 2
13652948
 
#88

BindingDB.org: 50171345, 50081497
ChEMBL12: CHEMBL93026, CHEMBL190882
ChEMBL12 10uM: CHEMBL190882, CHEMBL93026
ChEMBL19: CHEMBL190882, CHEMBL93026
IBM Patent Data: 136290266...12 total

ref: mol2, SDF, SMILES, flexibase
2.03,3.93,-36.01,1,4,1, 228.703, 3
26662627
 
#89

BindingDB.org: 50072040
ChEMBL12: CHEMBL93025
ChEMBL12 10uM: CHEMBL93025
ChEMBL19: CHEMBL2370213
PubChem: 44325850...5 total

ref: mol2, SDF, SMILES, flexibase
-2.96,0.06,-56.4,5,13,-1, 443.433, 10
lo: mol2, SDF, SMILES, flexibase
-2.96,-1.54,-22.1,6,13,0, 444.441, 10
26662615
 
#90

BindingDB.org: 50072040
ChEMBL12: CHEMBL93025
ChEMBL12 10uM: CHEMBL93025
ChEMBL19: CHEMBL2370213
PubChem: 44325850...5 total

ref: mol2, SDF, SMILES, flexibase
-2.96,-0.21,-56.79,5,13,-1, 443.433, 10
lo: mol2, SDF, SMILES, flexibase
-2.96,-1.81,-23.52,6,13,0, 444.441, 10
26662621
 
#91

BindingDB.org: 50072040
ChEMBL12: CHEMBL93025
ChEMBL12 10uM: CHEMBL93025
PubChem: 44325850
ref: mol2, SDF, SMILES, flexibase
-2.96,0.04,-58.17,5,13,-1, 443.433, 10
lo: mol2, SDF, SMILES, flexibase
-2.96,-1.54,-22.22,6,13,0, 444.441, 10
26662609
 
#92

BindingDB.org: 50072040
ChEMBL12: CHEMBL93025
ChEMBL12 10uM: CHEMBL93025
PubChem: 44325850
ref: mol2, SDF, SMILES, flexibase
-2.96,-0.24,-58.4,5,13,-1, 443.433, 10
lo: mol2, SDF, SMILES, flexibase
-2.96,-1.81,-23.61,6,13,0, 444.441, 10
26669782
 
#93

BindingDB.org: 50045662
ChEMBL12: CHEMBL93022
ChEMBL12 10uM: CHEMBL93022
ChEMBL19: CHEMBL93022
PubChem: 14980562...5 total

ref: mol2, SDF, SMILES, flexibase
7.64,18.59,-57.73,0,6,-1, 575.71, 8
26669777
 
#94

BindingDB.org: 50045662
ChEMBL12: CHEMBL93022
ChEMBL12 10uM: CHEMBL93022
ChEMBL19: CHEMBL93022
PubChem: 14980562...5 total

ref: mol2, SDF, SMILES, flexibase
7.64,18.58,-57.57,0,6,-1, 575.71, 8
13756895
 
#95

BindingDB.org: 50052179
ChEMBL12: CHEMBL93021
ChEMBL12 10uM: CHEMBL93021
ChEMBL19: CHEMBL93021
PubChem: 10836365...5 total

ref: mol2, SDF, SMILES, flexibase
4.12,10.59,-52.27,3,6,1, 430.956, 7

Similar to: 33827075, 34651768,
26657539
 
#96

BindingDB.org: 50095102
ChEMBL12: CHEMBL93017
ChEMBL12 10uM: CHEMBL93017
ChEMBL19: CHEMBL93017
PubChem: 44325047...5 total

ref: mol2, SDF, SMILES, flexibase
4.55,9.26,-65.19,1,9,1, 591.772, 8
hi: mol2, SDF, SMILES, flexibase
4.55,7.03,-23.63,0,9,0, 590.764, 8

Similar to: 3979278,
26657532
 
#97

BindingDB.org: 50095102
ChEMBL12: CHEMBL93017
ChEMBL12 10uM: CHEMBL93017
ChEMBL19: CHEMBL93017
PubChem: 44325047...5 total

ref: mol2, SDF, SMILES, flexibase
4.55,9.26,-71.06,1,9,1, 591.772, 8
hi: mol2, SDF, SMILES, flexibase
4.55,7.03,-30.02,0,9,0, 590.764, 8

Similar to: 3979278,
3833789
 
#98

BindingDB.org: 13852
ChEMBL12: CHEMBL93013
ChEMBL12 10uM: CHEMBL93013
ChEMBL19: CHEMBL93013
PubChem: 11112866...5 total

ref: mol2, SDF, SMILES, flexibase
3.38,-5.08,-42.97,6,6,1, 433.919, 6
13743091
 
#99

BindingDB.org: 50052153
ChEMBL12: CHEMBL93011
ChEMBL12 10uM: CHEMBL93011
ChEMBL19: CHEMBL93011
PubChem: 44326147...5 total

ref: mol2, SDF, SMILES, flexibase
5.64,12.21,-31.52,1,3,1, 379.911, 3

Similar to: 13756874, 36271057,
13809243
 
#100

BindingDB.org: 50090073
ChEMBL12: CHEMBL93001
ChEMBL12 10uM: CHEMBL93001
ChEMBL19: CHEMBL93001
PubChem: 10586338...8 total

ref: mol2, SDF, SMILES, flexibase
0.70,6.14,-28.46,5,5,1, 208.22, 1

Old detail retrieval took 1 seconds.

start 0 size 100

select distinct(s.sub_id),s.smiles from substance s, catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and ci.cat_id_fk = c.cat_id and c.free=1 and ( c.cat_id = 472 ) limit 0,100

Smiles were