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

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13918552
 
#1

BindingDB.org: 50401770
ChEMBL12: CHEMBL1236882
ChEMBL19: CHEMBL1236882
DrugBank-experimental: DB08752
Protein Databank: Y11...8 total

ref: mol2, SDF, SMILES, flexibase
2.50,6.11,-56.65,3,8,1, 406.551, 5

Similar to: 35850336, 3987662, 3987664,
16051901
 
#2

ChEMBL12: CHEMBL1236870
DrugBank-experimental: DB08751
Individual Suppliers: XY2_190_2CE2
Protein Databank: XY2
PubChem: 6857727...6 total

ref: mol2, SDF, SMILES, flexibase
1.25,4.59,-21.92,0,9,0, 293.283, 5

Similar to: 25758136, 34634712, 5856200,
39187977
 
#3

BindingDB.org: 36397
ChEMBL12: CHEMBL1221657
ChEMBL12 10uM: CHEMBL1221657
ChEMBL19: CHEMBL1221657
DrugBank-experimental: DB08750...7 total

ref: mol2, SDF, SMILES, flexibase
0.58,4.55,-91.69,7,6,2, 369.444, 2
hi: mol2, SDF, SMILES, flexibase
0.71,4.16,-64.77,6,6,1, 368.436, 2

Similar to: 591695, 591696, 3964244, 3954945, 3954944, ... 9 in total.
388582
 
#4

ChemMol: 30101351
eMolecules: 493887
Scientific Exchange (make on demand): R-063761
Acros Organics: 11576
AK Scientific: L710...102 total

ref: mol2, SDF, SMILES, flexibase
1.95,4.49,-53.36,0,3,-1, 164.184, 2
58660877
 
#5

ChEMBL12: CHEMBL1236833
ChemDB: 7969940
DrugBank-experimental: DB08746
Protein Databank: XMK
PubChem: 70278569...8 total

ref: mol2, SDF, SMILES, flexibase
3.51,8.85,-38.29,1,6,1, 462.039, 6

Similar to: 38263924,
3581119
 
#6

ChEMBL12: CHEMBL1236832
ChemDB: 7969939
DrugBank-experimental: DB08745
Protein Databank: XMJ
PubChem: 446345...10 total

ref: mol2, SDF, SMILES, flexibase
2.83,-6.13,-42.69,1,7,1, 476.022, 6
3839213
 
#7

BindingDB.org: 11645
ChEMBL12: CHEMBL1161916, CHEMBL1236812
ChEMBL12 10uM: CHEMBL1161916
ChEMBL19: CHEMBL1161916
DrugBank-experimental: DB08743...12 total

ref: mol2, SDF, SMILES, flexibase
1.05,-2.6,-70.73,3,9,1, 394.459, 3
mid: mol2, SDF, SMILES, flexibase
-2.99,-2.29,-130.97,4,9,2, 395.467, 2

Similar to: 11687181, 34587744, 38428827, 38428828, 38473789, ... 10 in total.
13532084
 
#8

ChEMBL12: CHEMBL35107
ChEMBL19: CHEMBL35107
DrugBank-experimental: DB08740
Protein Databank: XAO, GCL
PubChem: 69539279...31 total

ref: mol2, SDF, SMILES, flexibase
2.28,1.75,-45.77,5,3,1, 244.399, 6

Similar to: 34337294, 34337296, 34337298, 34337300, 34440828, ... 11 in total.
3875291
 
#9

Element Store BB: b2star-6339-3-3
Toronto Research Chemicals: W498520
BindingDB.org: 50090661, 50408930
ChEMBL12: CHEMBL1236723, CHEMBL96197, CHEMBL232230
ChEMBL19: CHEMBL2115266...18 total

ref: mol2, SDF, SMILES, flexibase
3.22,7.56,-45.01,1,4,-1, 309.341, 4
mid: mol2, SDF, SMILES, flexibase
3.22,6.96,-17.09,2,4,0, 310.349, 4
mid: mol2, SDF, SMILES, flexibase
3.22,6.34,-14.56,2,4,0, 310.349, 4
16052515
 
#10

ChEMBL12: CHEMBL1236706
DrugBank-experimental: DB08731
Protein Databank: WH6
PubChem: 44629561, 24764434
ref: mol2, SDF, SMILES, flexibase
3.88,11.05,-107.84,0,7,-2, 401.374, 6
38272443
 
#11

ChEMBL12: CHEMBL1236699
DrugBank-experimental: DB08717
Protein Databank: W22
PubChem: 11117974, 20616168
SureChEMBL: SCHEMBL8503077...6 total

ref: mol2, SDF, SMILES, flexibase
0.90,4.83,-50.58,1,5,-1, 233.247, 2
lo: mol2, SDF, SMILES, flexibase
0.90,2.85,-8.02,2,5,0, 234.255, 2
53683316
 
#12

ChEMBL12: CHEMBL1236694
DrugBank-experimental: DB08712
Protein Databank: VZZ
PubChem: 24778468, 44629534
ref: mol2, SDF, SMILES, flexibase
3.81,9.9,-88.43,0,4,-2, 260.355, 12
lo: mol2, SDF, SMILES, flexibase
3.81,7.92,-43.26,1,4,-1, 261.363, 12
1506669
 
#13

eMolecules: 2567315
Molport: MolPort-003-713-803
Scientific Exchange: Z-044476
AKOS: AKOS001579639
ChemDiv: 0866-0251...26 total

ref: mol2, SDF, SMILES, flexibase
5.08,12.33,-52.43,1,3,-1, 312.348, 3

Similar to: 3188038, 38422114, 38793749,
34947225
 
#14

ChEMBL12: CHEMBL221245
ChEMBL19: CHEMBL221245
DrugBank-experimental: DB08706
Protein Databank: VRX
PubChem: 57484224...6 total

ref: mol2, SDF, SMILES, flexibase
3.06,8.67,-56.58,1,6,-1, 373.385, 6
lo: mol2, SDF, SMILES, flexibase
3.06,9.6,-31.47,2,6,0, 374.393, 6

Similar to: 28816621,
1017885
 
#15

ChemMol: 97900563
Active BioPharma: 1260
Excenen: EX-A308
Molport BB: MolPort-006-418-069
BindingDB.org: 26673...23 total

ref: mol2, SDF, SMILES, flexibase
4.66,5.32,-48.47,1,4,-1, 366.194, 2
mid: mol2, SDF, SMILES, flexibase
4.66,6.09,-120.19,0,4,-2, 365.186, 2
mid: mol2, SDF, SMILES, flexibase
4.20,7.57,-36.94,1,4,-1, 366.194, 2

Similar to: 6304249, 34875764, 38543902,
345566
 
#16

NCI Plated 2007: 3437
BOC Sciences BB (Depleted): 19799-49-6
ChEMBL12: CHEMBL1236667
ChemDB: 6427140
DrugBank-experimental: DB08702...11 total

ref: mol2, SDF, SMILES, flexibase
3.79,1.15,-156.52,0,5,-2, 306.273, 4
35902489
 
#17

ChemMol: 97300319, 96706127, 44027686
AK Scientific: 3955AC, W9013, SYN1139
AKOS: AKOS015995207, AKOS015842007
Angene Building Blocks: AGN-PC-0VGEJH
Anward: ANW-65542...78 total

ref: mol2, SDF, SMILES, flexibase
4.01,9.09,-96.36,5,6,2, 452.361, 5
mid: mol2, SDF, SMILES, flexibase
4.01,8.61,-52.37,4,6,1, 451.353, 5

Similar to: 35903069, 35903070, 38210762, 38210763, 38210764, ... 49 in total.
16052612
 
#18

BindingDB.org: 50231526
ChEMBL12: CHEMBL253608
ChEMBL12 10uM: CHEMBL253608
ChEMBL19: CHEMBL253608
DrugBank-experimental: DB08697...9 total

ref: mol2, SDF, SMILES, flexibase
4.06,7.54,-52.1,4,5,1, 402.946, 6
20149024
 
#19

BindingDB.org: 50398327
ChEMBL12: CHEMBL380500
ChEMBL19: CHEMBL380500
DrugBank-experimental: DB08694
Protein Databank: VAR...8 total

ref: mol2, SDF, SMILES, flexibase
-0.15,7.65,-25.97,5,8,0, 293.29, 1

Similar to: 33977001, 34007145, 34043332, 38444679, 38445556, ... 5 in total.
7670
 
#20

BindingDB.org: 50193145
ChEMBL12: CHEMBL426560
ChEMBL12 10uM: CHEMBL426560
ChEMBL19: CHEMBL426560
DrugBank-experimental: DB08687...13 total

ref: mol2, SDF, SMILES, flexibase
0.54,-3.31,-50.95,2,6,-1, 279.659, 3
4200686
 
#21

eMolecules: 725236
Acros Organics: CC37113
AK Scientific: Y4241
Maybridge Building Blocks: CC37113
Molport BB: MolPort-000-143-078...16 total

ref: mol2, SDF, SMILES, flexibase
1.12,1.07,-45.22,3,3,1, 192.286, 1

Similar to: 39310721,
53683305
 
#22

ChEMBL12: CHEMBL1236548
DrugBank-experimental: DB08684
Protein Databank: UDT
PubChem: 14812933
ref: mol2, SDF, SMILES, flexibase
4.95,9.19,-38.17,0,2,-1, 217.354, 10
16051831
 
#23

ChEMBL12: CHEMBL1236520
Collaborative Drug Discovery: 1419596
DrugBank-experimental: DB08677
Protein Databank: U73
PubChem: 5327096...5 total

ref: mol2, SDF, SMILES, flexibase
2.02,6.19,-16.3,1,4,0, 261.35, 4
lo: mol2, SDF, SMILES, flexibase
2.94,5.64,-33.69,2,4,1, 262.358, 3
38377539
 
#24

ChEMBL12: CHEMBL1236519
DrugBank-experimental: DB08676
Protein Databank: U66
PubChem: 46937173
ref: mol2, SDF, SMILES, flexibase
3.42,12.63,-60.51,2,7,1, 454.554, 0
hi: mol2, SDF, SMILES, flexibase
3.42,10.81,-15.38,1,7,0, 453.546, 0
lo: mol2, SDF, SMILES, flexibase
3.42,13.14,-117.96,3,7,2, 455.562, 0
53683298
 
#25

ChEMBL12: CHEMBL1236518
DrugBank-experimental: DB08675
PubChem: 46937172, 57484288
ref: mol2, SDF, SMILES, flexibase
5.19,11,-46.83,0,4,-1, 331.48, 12
lo: mol2, SDF, SMILES, flexibase
5.19,9.02,-8.19,1,4,0, 332.488, 12
53122863
 
#26

BindingDB.org: 14010
ChEMBL12: CHEMBL496879, CHEMBL312584, CHEMBL53821
ChEMBL12 10uM: CHEMBL496879, CHEMBL312584
ChEMBL19: CHEMBL496879
ChemDB: 3964509...12 total

ref: mol2, SDF, SMILES, flexibase
3.36,11.51,-56.02,2,7,1, 436.495, 0
mid: mol2, SDF, SMILES, flexibase
3.36,10.98,-18.21,1,7,0, 435.487, 0
mid: mol2, SDF, SMILES, flexibase
3.36,13.27,-132.14,3,7,2, 437.503, 0

Similar to: 53122862,
14958614
 
#27

BindingDB.org: 15464
ChEMBL12: CHEMBL218289
ChEMBL12 10uM: CHEMBL218289
ChEMBL19: CHEMBL218289
DrugBank-experimental: DB08672...9 total

ref: mol2, SDF, SMILES, flexibase
2.88,7.25,-60.23,4,4,1, 329.395, 8
14965673
 
#28

BindingDB.org: 17854
ChEMBL12: CHEMBL1615265
DrugBank-experimental: DB08671
Protein Databank: U19
ref: mol2, SDF, SMILES, flexibase
1.21,2.97,-33.75,4,6,1, 269.21, 3
16052056
 
#29

ChEMBL12: CHEMBL1236498
DrugBank-experimental: DB08670
Protein Databank: U16
PubChem: 6914648, 24916826
ref: mol2, SDF, SMILES, flexibase
0.34,5.23,-47.04,6,8,1, 422.546, 11
mid: mol2, SDF, SMILES, flexibase
0.34,5.34,-34.07,5,8,0, 421.538, 11
16052079
 
#30

ChEMBL12: CHEMBL1236497
DrugBank-experimental: DB08669
Protein Databank: U15
PubChem: 6914647, 24916825
ref: mol2, SDF, SMILES, flexibase
-0.72,3.95,-47.44,6,8,1, 394.492, 10
14965698
 
#31

BindingDB.org: 17860
ChEMBL12: CHEMBL1615264
DrugBank-experimental: DB08668
Protein Databank: U14
ref: mol2, SDF, SMILES, flexibase
0.25,2.39,-70.2,4,8,0, 244.214, 3
14965687
 
#32

BindingDB.org: 17857
ChEMBL12: CHEMBL1615263
DrugBank-experimental: DB08667
Protein Databank: U13
ref: mol2, SDF, SMILES, flexibase
0.53,1.9,-35.67,4,6,1, 219.203, 2
14965669
 
#33

BindingDB.org: 17853
ChEMBL12: CHEMBL1615262
DrugBank-experimental: DB08666
Protein Databank: U12
ref: mol2, SDF, SMILES, flexibase
1.24,2.84,-35.61,4,6,1, 269.21, 3
3832004
 
#34

BindingDB.org: 1642
ChEMBL12: CHEMBL71927
ChEMBL12 10uM: CHEMBL71927
ChEMBL19: CHEMBL71927
ChemDB: 6917028...12 total

ref: mol2, SDF, SMILES, flexibase
2.37,1.52,-11.35,0,7,0, 298.302, 2

Similar to: 5842824, 34402449,
3875238
 
#35

BindingDB.org: 1924
ChEMBL12: CHEMBL1236490, CHEMBL120818
ChEMBL12 10uM: CHEMBL120818
ChEMBL19: CHEMBL120818
DrugBank-experimental: DB08664...10 total

ref: mol2, SDF, SMILES, flexibase
4.44,8.65,-47.35,2,8,-1, 451.499, 8
mid: mol2, SDF, SMILES, flexibase
4.44,8.05,-21.69,3,8,0, 452.507, 8
mid: mol2, SDF, SMILES, flexibase
4.44,7.49,-19.03,3,8,0, 452.507, 8

Similar to: 6412028, 6412029, 6412030, 6424510, 6424512, ... 5 in total.
13671651
 
#36

BindingDB.org: 1930
ChEMBL12: CHEMBL1236489, CHEMBL121394
ChEMBL12 10uM: CHEMBL121394
ChEMBL19: CHEMBL121394
DrugBank-experimental: DB08663...11 total

ref: mol2, SDF, SMILES, flexibase
4.13,9.15,-41.53,0,4,-1, 309.341, 4
mid: mol2, SDF, SMILES, flexibase
4.13,8.56,-17.44,1,4,0, 310.349, 4
mid: mol2, SDF, SMILES, flexibase
4.13,7.98,-11.99,1,4,0, 310.349, 4
16051572
 
#37

ChEMBL12: CHEMBL1236487
ChemDB: 3964864
DrugBank-experimental: DB08662
Protein Databank: U01
PubChem: 54693872...7 total

ref: mol2, SDF, SMILES, flexibase
5.15,10.98,-37.07,0,3,-1, 372.238, 3
mid: mol2, SDF, SMILES, flexibase
5.15,10.39,-15.36,1,3,0, 373.246, 3
53683282
 
#38

ChEMBL12: CHEMBL1236458
DrugBank-experimental: DB08661
Protein Databank: TXS
PubChem: 25147495
ref: mol2, SDF, SMILES, flexibase
-0.37,1.57,-48.99,3,7,1, 296.347, 3
hi: mol2, SDF, SMILES, flexibase
-0.37,-0.92,-9.01,2,7,0, 295.339, 3
24952251
 
#39

BindingDB.org: 50371154
ChEMBL12: CHEMBL1206212, CHEMBL242241
ChEMBL12 10uM: CHEMBL242241
ChEMBL19: CHEMBL242241, CHEMBL1206212
DrugBank-experimental: DB08657...10 total

ref: mol2, SDF, SMILES, flexibase
2.49,7.67,-64.4,3,10,-1, 481.539, 9
mid: mol2, SDF, SMILES, flexibase
2.49,8.1,-88.2,4,10,0, 482.547, 9
8699423
 
#40

ChemMol: 44025963
AK Scientific: 0733AA
American Custom Chemicals Corp.: CCH0004909
Ark Pharm Building Blocks: AK-55883
BePharm Building Blocks: B40193...29 total

ref: mol2, SDF, SMILES, flexibase
0.50,1.12,-43.6,4,2,1, 164.228, 0

Similar to: 8699424, 32220050, 32220051, 32220052, 32220053, ... 7 in total.
120144
 
#41

ChemMol: 30200831, 44002132, 1036688, 83601386
eMolecules: 487234
Molport: MolPort-003-928-498, MolPort-001-002-280
Acorn PharmaTech: ACN-000556, ACN-F000556
Acros Organics: 15798...220 total

ref: mol2, SDF, SMILES, flexibase
1.07,3.36,-45.89,4,2,1, 161.228, 2

Similar to: 34590547,
33516765
 
#42

ChEMBL12: CHEMBL1236424
DrugBank-experimental: DB08651
Protein Databank: TSP
PubChem: 46937170
ref: mol2, SDF, SMILES, flexibase
-1.15,1.74,-151.49,1,9,-2, 336.262, 4
mid: mol2, SDF, SMILES, flexibase
-1.15,0.54,-59.98,2,9,-1, 337.27, 4

Similar to: 6352447, 6352448, 6352449, 6352450, ... 4 in total.
53683275
 
#43

ChEBI: CHEBI:46144
ChEMBL12: CHEMBL1236416
DrugBank-experimental: DB08649
IBM Patent Data: 135756550
Protein Databank: TSC...7 total

ref: mol2, SDF, SMILES, flexibase
1.02,-0.44,-49.67,5,3,1, 177.227, 2
mid: mol2, SDF, SMILES, flexibase
1.02,0.07,-31.43,4,3,0, 176.219, 2
hi: mol2, SDF, SMILES, flexibase
1.02,-1.32,-6.22,4,3,0, 176.219, 2
5851130
 
#44

BindingDB.org: 50173884
ChEMBL12: CHEMBL197577
ChEMBL19: CHEMBL197577
DrugBank-experimental: DB08648
Protein Databank: BAR...8 total

ref: mol2, SDF, SMILES, flexibase
-1.03,0.15,-108.34,1,6,-2, 226.184, 2

Similar to: 6361569, 6361570,
6522174
 
#45

ChEBI: CHEBI:46099
ChEMBL12: CHEMBL1236408
ChemDB: 6916984
DrugBank-experimental: DB08647
IBM Patent Data: 136066507...8 total

ref: mol2, SDF, SMILES, flexibase
4.40,12.04,-46.06,0,3,-1, 315.433, 5
lo: mol2, SDF, SMILES, flexibase
4.40,10.06,-6.2,1,3,0, 316.441, 5
38377675
 
#46

ChEMBL12: CHEMBL1236385
DrugBank-experimental: DB08642
Protein Databank: TQD
PubChem: 46937168
ref: mol2, SDF, SMILES, flexibase
1.63,2.85,-37.52,6,8,1, 376.481, 6
3870383
 
#47

ChEMBL12: CHEMBL1236383
DrugBank-experimental: DB08641
Protein Databank: TPY
PubChem: 6323527, 1273
ref: mol2, SDF, SMILES, flexibase
1.65,4.64,-41.43,1,9,-1, 343.337, 9
3870379
 
#48

ChEMBL12: CHEMBL1236382
ChemDB: 3964515
DrugBank-experimental: DB08640
Protein Databank: TPX
PubChem: 6323526...6 total

ref: mol2, SDF, SMILES, flexibase
2.14,4.6,-44.59,1,6,-1, 312.367, 8
53683262
 
#49

ChEMBL12: CHEMBL1236359
DrugBank-experimental: DB08638
PubChem: 46937167
ref: mol2, SDF, SMILES, flexibase
0.21,-0.5,-44.92,5,5,1, 223.252, 4
hi: mol2, SDF, SMILES, flexibase
0.21,-0.88,-9.78,4,5,0, 222.244, 4
57938326
 
#50

ChEMBL12: CHEMBL1236355
DrugBank-experimental: DB08637
Protein Databank: TOM
PubChem: 46937166
ref: mol2, SDF, SMILES, flexibase
0.91,6.36,-50.76,0,4,-1, 205.189, 4

Similar to: 38247080,
1530376
 
#51

Glutathione Transferrase GST-EFI: t-o-hydroxybenzylidene_pyruvic_acid_(tHBPA)
Biocyc via PubChem: CPDN-385
ChEBI: CHEBI:59353
ChEMBL12: CHEMBL1236354
ChemDB: 6917754...16 total

ref: mol2, SDF, SMILES, flexibase
0.84,3.14,-51.16,1,4,-1, 191.162, 3
58650441
 
#52

ChEBI: CHEBI:46151
ChEMBL12: CHEMBL1236348
DrugBank-experimental: DB08635
Protein Databank: TNS
PubChem: 11963512...5 total

ref: mol2, SDF, SMILES, flexibase
4.85,13.66,-48.95,0,6,-1, 353.398, 9
lo: mol2, SDF, SMILES, flexibase
4.85,14.11,-67.19,1,6,0, 354.406, 9
391981
 
#53

ChemMol: 1202623, 30100220, 98000422, 44000287
eMolecules: 513954
Acros Organics: 10535
Alfa-Aesar: A15947
Angene Building Blocks: AGN-PC-0JK9W3...156 total

ref: mol2, SDF, SMILES, flexibase
1.60,3.34,-179.08,0,6,-3, 207.117, 3

Similar to: 33796387, 33800694, 40981191,
13766750
 
#54

BindingDB.org: 50061310
ChEMBL12: CHEMBL286497, CHEMBL1788154
ChEMBL12 10uM: CHEMBL286497
ChEMBL19: CHEMBL1788154, CHEMBL286497
DrugBank-experimental: DB08631...12 total

ref: mol2, SDF, SMILES, flexibase
2.91,5.05,-71.05,2,4,0, 322.817, 3
mid: mol2, SDF, SMILES, flexibase
2.91,3.64,-8.81,2,4,0, 322.817, 3
lo: mol2, SDF, SMILES, flexibase
2.91,5.01,-50.11,3,4,1, 323.825, 3
33821533
 
#55

ChEMBL12: CHEMBL1236322
DrugBank-experimental: DB08629
Protein Databank: TLX
PubChem: 5289474
ref: mol2, SDF, SMILES, flexibase
1.40,4.75,-98.98,4,3,2, 227.396, 4
3872336
 
#56

Enolase via KEGG (EFI): C01619_2
Bachem: N-1195
Chembo Pharma: KB-125384
Molport BB: MolPort-003-850-539
Prestwick Chemical: Prestw-633...42 total

ref: mol2, SDF, SMILES, flexibase
0.25,5.62,-41.1,1,4,-1, 252.315, 6

Similar to: 44808929, 44808930, 44810630, 44810632, 44813367, ... 18 in total.
53683253
 
#57

BindingDB.org: 50420340
ChEMBL19: CHEMBL2089125
DrugBank-experimental: DB08624
Protein Databank: THZ
SureChEMBL: SCHEMBL8305596...6 total

ref: mol2, SDF, SMILES, flexibase
-0.11,2.51,-43.33,7,6,1, 292.388, 7
mid: mol2, SDF, SMILES, flexibase
-0.11,2.85,-106.4,8,6,2, 293.396, 7
6293333
 
#58

ChEMBL12: CHEMBL1236290
ChemDB: 6916887
DrugBank-experimental: DB08623
Protein Databank: THN
PubChem: 46937164...7 total

ref: mol2, SDF, SMILES, flexibase
-2.43,5.6,-131.51,1,7,-2, 352.393, 6

Similar to: 6293334, 6293335, 6293336,
2043183
 
#59

ChEMBL12: CHEMBL1236289
ChemDB: 6916885
DrugBank-experimental: DB08622
Individual Suppliers: THK_201_2AID
Protein Databank: THK...6 total

ref: mol2, SDF, SMILES, flexibase
5.70,-0.31,-46.49,2,2,1, 453.068, 6
4025723
 
#60

Molport: MolPort-002-510-060
IBScreen NP: STOCK1N-06151
Mcule: MCULE-8304268118
Tetrahedron Building Blocks: TS80652
ChEMBL12: CHEMBL1236277...14 total

ref: mol2, SDF, SMILES, flexibase
3.22,2.73,-49.55,0,5,-1, 387.496, 5

Similar to: 16028815, 16028817, 16028819, 16028820, 33821445, ... 10 in total.
32303362
 
#61

ChEBI: CHEBI:273574
ChEMBL12: CHEMBL1236271
DrugBank-experimental: DB08618
Protein Databank: TGN
PubChem: 644013...6 total

ref: mol2, SDF, SMILES, flexibase
1.79,8.88,-52.64,1,6,0, 339.328, 5
hi: mol2, SDF, SMILES, flexibase
1.79,7.31,-48.83,0,6,-1, 338.32, 5

Similar to: 39036055, 39036295,
24981830
 
#62

ChEMBL12: CHEMBL1236264
DrugBank-experimental: DB08617
Protein Databank: TFQ
PubChem: 24764430
ref: mol2, SDF, SMILES, flexibase
-0.13,5.81,-37.59,3,3,0, 247.216, 5
16051834
 
#63

ChEMBL12: CHEMBL1236255
DrugBank-experimental: DB08610
Protein Databank: TF3
PubChem: 6102763
SureChEMBL: SCHEMBL6857234...5 total

ref: mol2, SDF, SMILES, flexibase
3.80,7.43,-56,4,4,1, 361.893, 8
11686540
 
#64

BindingDB.org: 50170089, 22113
ChEMBL12: CHEMBL405346, CHEMBL188375
ChEMBL12 10uM: CHEMBL405346, CHEMBL188375
ChEMBL19: CHEMBL188375, CHEMBL405346
ChemDB: 7969840...17 total

ref: mol2, SDF, SMILES, flexibase
0.00,-5.7,-41.83,5,6,1, 294.404, 4
lo: mol2, SDF, SMILES, flexibase
0.00,-5.52,-98.01,6,6,2, 295.412, 4
lo: mol2, SDF, SMILES, flexibase
0.00,-5.5,-91.21,6,6,2, 295.412, 4

Similar to: 28463012,
1532775
 
#65

Acros Organics: 22795
AK Scientific: X6888
Apollo Scientific Bioactives: BIT3073
Ark Pharm Building Blocks: AK163781
Bachem: N-1155...44 total

ref: mol2, SDF, SMILES, flexibase
1.07,3.24,-56.49,4,5,1, 333.861, 9
18437613
 
#66

BindingDB.org: 50050814, 50369418, 50036575
ChEMBL DrugStore: CHEMBL306904
ChEMBL12: CHEMBL306904, CHEMBL58711
ChEMBL12 10uM: CHEMBL306904, CHEMBL58711
ChEMBL19: CHEMBL306904...21 total

ref: mol2, SDF, SMILES, flexibase
3.74,11.2,-42.81,2,3,1, 322.885, 2
91137
 
#67

eMolecules: 753559
AK Scientific: 6418AE
AKOS: AKOS000274397
Asinex: BAS06970537
Asinex Building Blocks: BAS06970537...51 total

ref: mol2, SDF, SMILES, flexibase
-0.82,1.38,-47.5,1,6,-1, 258.275, 5

Similar to: 41664953,
21289632
 
#68

BindingDB.org: 50010215, 1868, 50029687, 50279762
ChEMBL12: CHEMBL296092, CHEMBL293498
ChEMBL12 10uM: CHEMBL293498
ChEMBL19: CHEMBL296092, CHEMBL293498
ChemDB: 3968366...23 total

ref: mol2, SDF, SMILES, flexibase
4.46,10.28,-56.13,1,3,0, 321.877, 2
mid: mol2, SDF, SMILES, flexibase
3.74,10.73,-50,2,3,1, 322.885, 2

Similar to: 27872198, 3873328, 3873329,
13829435
 
#69

ChemMol: 44029105, 96709867, 96712496, 97901313
Molport: MolPort-023-276-659
Active BioPharma: 2591
AK Scientific: Y1870
Anward: ANW-67560...50 total

ref: mol2, SDF, SMILES, flexibase
3.94,12.57,-44.33,1,6,1, 400.506, 6
hi: mol2, SDF, SMILES, flexibase
3.94,10.36,-10.49,0,6,0, 399.498, 6
lo: mol2, SDF, SMILES, flexibase
3.94,13.05,-77.93,2,6,2, 401.514, 6
40864131
 
#70

BindingDB.org: 50292717
ChEMBL12: CHEMBL460910
ChEMBL19: CHEMBL460910
DrugBank-experimental: DB08596
Protein Databank: T3S...6 total

ref: mol2, SDF, SMILES, flexibase
0.14,2.78,-42.74,3,7,1, 310.374, 3

Similar to: 34524677, 38493549, 38526737, 38601110, 21478, ... 13 in total.
16052255
 
#71

ChEMBL12: CHEMBL1236126
ChEMBL19: CHEMBL1236126
Collaborative Drug Discovery: 1419628
DrugBank-experimental: DB08590
Protein Databank: T12...7 total

ref: mol2, SDF, SMILES, flexibase
3.48,11.32,-19.06,2,10,0, 440.456, 8
6716417
 
#72

American Custom Chemicals Corp.: CCH0012969
Chembo Pharma: KB-75374
Alfa Chemistry (Depleted): ACM940907937
BindingDB.org: 16272
ChEMBL12: CHEMBL227954...13 total

ref: mol2, SDF, SMILES, flexibase
2.04,-1.38,-69.61,3,6,1, 360.441, 3

Similar to: 34525636,
153654
 
#73

eMolecules: 514887
Enolase via KEGG (EFI): C00482_1
Molport: MolPort-019-904-823
TCM Database @ Taiwan: 26048
Acros Organics: 11555...112 total

ref: mol2, SDF, SMILES, flexibase
1.26,2.4,-49.65,1,5,-1, 223.204, 4
53683241
 
#74

ChEMBL12: CHEMBL1236116
DrugBank-experimental: DB08586
Protein Databank: SXO
PubChem: 25220904
ref: mol2, SDF, SMILES, flexibase
1.87,3.96,-145.14,3,10,-2, 482.536, 18
mid: mol2, SDF, SMILES, flexibase
1.87,2.8,-55.72,4,10,-1, 483.544, 18

Similar to: 38792214, 38792216,
53683237
 
#75

ChEMBL12: CHEMBL1236112
DrugBank-experimental: DB08585
Protein Databank: SXH
PubChem: 25220903
ref: mol2, SDF, SMILES, flexibase
0.86,2.41,-145.19,3,10,-2, 454.482, 16
mid: mol2, SDF, SMILES, flexibase
0.86,1.25,-55.79,4,10,-1, 455.49, 16

Similar to: 38792214, 38792216,
24978147
 
#76

ChEMBL12: CHEMBL256528
ChEMBL19: CHEMBL256528
DrugBank-experimental: DB08581
Protein Databank: SX5
PubChem: 44629683...7 total

ref: mol2, SDF, SMILES, flexibase
2.23,7.94,-49.95,1,6,-1, 410.288, 5
lo: mol2, SDF, SMILES, flexibase
2.23,6.82,-11.59,2,6,0, 411.296, 5
187925
 
#77

eMolecules: 1241908
Molport: MolPort-001-938-317
Scientific Exchange (make on demand): Z-016773
AKOS: AKOS000301136
Anward: ANW-53036...56 total

ref: mol2, SDF, SMILES, flexibase
0.98,5.18,-48.91,1,5,-1, 272.078, 4
lo: mol2, SDF, SMILES, flexibase
0.98,3.21,-12.33,2,5,0, 273.086, 4
3815485
 
#78

ChemMol: 97901106
Active BioPharma: 2315
AK Scientific: Y0244, SYN1084
AKOS: AKOS015994575
Ark Pharm Building Blocks: AK-67584...39 total

ref: mol2, SDF, SMILES, flexibase
2.53,-0.6,-51.65,2,5,-1, 295.318, 4
hi: mol2, SDF, SMILES, flexibase
-4.82,-4.73,-35.44,5,8,1, 272.281, 3

Similar to: 12832834, 36758398,
16051638
 
#79

ChEMBL12: CHEMBL1236076
DrugBank-experimental: DB08576
Protein Databank: STX
PubChem: 6852124
ref: mol2, SDF, SMILES, flexibase
0.01,-0.43,-42.71,2,5,1, 198.246, 4
mid: mol2, SDF, SMILES, flexibase
0.01,-1.87,-6.6,1,5,0, 197.238, 4
6188324
 
#80

ChEMBL12: CHEMBL1236074
ChemDB: 7969810
DrugBank-experimental: DB08575
Protein Databank: STS
PubChem: 5289417...6 total

ref: mol2, SDF, SMILES, flexibase
2.53,6.44,-34.42,0,3,-1, 268.365, 4
mid: mol2, SDF, SMILES, flexibase
2.53,7.02,-7.25,1,3,0, 269.373, 4
mid: mol2, SDF, SMILES, flexibase
2.53,7.46,-32.9,2,3,1, 270.381, 4
hi: mol2, SDF, SMILES, flexibase
2.53,7.56,-45.5,1,3,-1, 268.365, 4
hi: mol2, SDF, SMILES, flexibase
2.53,8,-37.41,2,3,0, 269.373, 4
lo: mol2, SDF, SMILES, flexibase
2.53,7.32,-33.7,2,3,1, 270.381, 4
lo: mol2, SDF, SMILES, flexibase
2.53,8.17,-102.31,3,3,2, 271.389, 4
34883654
 
#81

ChEMBL12: CHEMBL1236069
DrugBank-experimental: DB08574
Protein Databank: STF
PubChem: 16039449, 23586154
ref: mol2, SDF, SMILES, flexibase
2.90,6.69,-8.99,1,2,0, 291.319, 3
3581100
 
#82

AK Scientific: 8225AA
Ark Pharm Building Blocks: AK122910
Chembo Pharma: KB-239845
Chemstep: 44487
Alfa Chemistry (Depleted): ACM162252462...16 total

ref: mol2, SDF, SMILES, flexibase
0.19,-3.91,-60.08,4,6,-1, 209.181, 2
3833968
 
#83

AK Scientific: 8224AA
Anward: ANW-67849
Ark Pharm Building Blocks: AK-82072
BePharm Building Blocks: B236797
Chembo Pharma: KB-107355...18 total

ref: mol2, SDF, SMILES, flexibase
0.66,2.77,-49.17,2,8,-1, 239.163, 3
16052570
 
#84

BindingDB.org: 16547
ChEMBL12: CHEMBL229855
ChEMBL12 10uM: CHEMBL229855
ChEMBL19: CHEMBL229855
Collaborative Drug Discovery: 1387423...9 total

ref: mol2, SDF, SMILES, flexibase
4.23,8.21,-57.26,4,5,1, 438.349, 6
hi: mol2, SDF, SMILES, flexibase
4.23,7.84,-10.54,3,5,0, 437.341, 6
lo: mol2, SDF, SMILES, flexibase
4.23,8.47,-121.56,5,5,2, 439.357, 6
16052569
 
#85

ChemMol: 44031292
Molport: MolPort-021-804-899
AK Scientific: SYN1110, X7452
Excenen: EX-A023
Molport BB: MolPort-039-062-147...26 total

ref: mol2, SDF, SMILES, flexibase
3.42,7.58,-52.57,4,5,1, 359.453, 6
hi: mol2, SDF, SMILES, flexibase
2.21,5.96,-91.78,7,8,2, 470.524, 6
hi: mol2, SDF, SMILES, flexibase
3.42,7.29,-9.63,3,5,0, 358.445, 6
lo: mol2, SDF, SMILES, flexibase
3.42,7.85,-115.6,5,5,2, 360.461, 6

Similar to: 35878439, 35920931, 38210181, 38254186, 38543790, ... 7 in total.
1853550
 
#86

ChemMol: 1030418, 80101515, 30108073, 30104786, 44006238, 97900055
eMolecules: 2736889
Molport: MolPort-020-001-361, MolPort-023-220-160, MolPort-003-666-622
Scientific Exchange (make on demand): F-446338
Active BioPharma: 109...259 total

ref: mol2, SDF, SMILES, flexibase
3.98,10.12,-46.17,2,1,1, 307.244, 2

Similar to: 32164941, 32164943, 32164945,
1494103
 
#87

BindingDB.org: 4583
ChEMBL12: CHEMBL94061
ChEMBL12 10uM: CHEMBL94061
ChEMBL19: CHEMBL94061
Collaborative Drug Discovery: 1380389...12 total

ref: mol2, SDF, SMILES, flexibase
4.14,-0.7,-51.53,3,6,1, 427.326, 6

Similar to: 34394395, 580789,
3606216
 
#88

ChEBI: CHEBI:45573
ChEMBL12: CHEMBL1236016
ChemDB: 6916749
DrugBank-experimental: DB08562
Protein Databank: SPB...8 total

ref: mol2, SDF, SMILES, flexibase
3.97,10.53,-55.82,1,4,-1, 308.357, 7
lo: mol2, SDF, SMILES, flexibase
3.97,8.55,-17.67,2,4,0, 309.365, 7
1047087
 
#89

eMolecules: 1110255
Molport: MolPort-001-841-053
Maybridge: SP00990
Maybridge Hit Finder: SP00990
BindingDB.org: 50185943...12 total

ref: mol2, SDF, SMILES, flexibase
4.31,9.41,-46.52,0,5,-1, 416.454, 5
mid: mol2, SDF, SMILES, flexibase
4.31,9.19,-11.34,1,5,0, 417.462, 5

Similar to: 6368768,
16051918
 
#90

ChEMBL12: CHEMBL1235990
DrugBank-experimental: DB08556
Protein Databank: SNH
PubChem: 9543496
SureChEMBL: SCHEMBL2158586...5 total

ref: mol2, SDF, SMILES, flexibase
4.77,7.7,-51.04,1,6,-1, 434.54, 6
mid: mol2, SDF, SMILES, flexibase
4.77,7.68,-131.19,0,6,-2, 433.532, 6

Similar to: 35011027,
38996446
 
#91

Element Store BB: b2star-6165-1-1
BindingDB.org: 50415612
ChEMBL12: CHEMBL1083185
ChEMBL12 10uM: CHEMBL1083185
ChEMBL19: CHEMBL1083185...9 total

ref: mol2, SDF, SMILES, flexibase
4.26,8.57,-33.96,1,2,1, 351.651, 2
mid: mol2, SDF, SMILES, flexibase
4.26,7.66,-6.24,0,2,0, 350.643, 2
24803120
 
#92

ChEMBL12: CHEMBL1235980
DrugBank-experimental: DB08554
Protein Databank: SN0
PubChem: 22259938, 6852189
ref: mol2, SDF, SMILES, flexibase
-1.58,4.68,-103.62,1,6,-2, 215.205, 7
lo: mol2, SDF, SMILES, flexibase
-1.58,2.7,-51.57,2,6,-1, 216.213, 7
39110119
 
#93

BindingDB.org: 50006650, 25636
ChEMBL12: CHEMBL526479
ChEMBL12 10uM: CHEMBL526479
ChEMBL19: CHEMBL526479
Collaborative Drug Discovery: 1403902...11 total

ref: mol2, SDF, SMILES, flexibase
2.15,7.18,-58.28,3,6,1, 374.468, 3
lo: mol2, SDF, SMILES, flexibase
2.15,7.64,-94.4,4,6,2, 375.476, 3

Similar to: 34634899, 34634900,
33821519
 
#94

ChEMBL12: CHEMBL1235947
ChemDB: 7969721
DrugBank-experimental: DB08548
Protein Databank: SIL
PubChem: 57484160...7 total

ref: mol2, SDF, SMILES, flexibase
1.87,5.73,-42.2,0,5,-1, 277.277, 8
13512622
 
#95

Tetrahedron Building Blocks: TS70111
ChEBI: CHEBI:45496
ChEMBL12: CHEMBL1235946
DrugBank-experimental: DB08547
Protein Databank: SIH...10 total

ref: mol2, SDF, SMILES, flexibase
2.86,11.79,-51.99,0,6,-1, 429.533, 6

Similar to: 4027073, 4027074, 4027075, 4027076, ... 4 in total.
16051594
 
#96

ChEMBL12: CHEMBL1235939
DrugBank-experimental: DB08546
Protein Databank: SHY
PubChem: 4369485, 11167642
ref: mol2, SDF, SMILES, flexibase
0.21,2.13,-41.62,5,9,1, 449.487, 4
mid: mol2, SDF, SMILES, flexibase
0.21,4.23,-97.18,6,9,2, 450.495, 4
1530637
 
#97

ChemMol: 30104346, 44003906, 97900012, 44026412
eMolecules: 901283
Molport: MolPort-003-666-535
Scientific Exchange: M-618754
TCM Database @ Taiwan: 31559...248 total

ref: mol2, SDF, SMILES, flexibase
4.53,9.16,-43.81,2,2,1, 310.339, 7

Similar to: 1530638, 32111070, 32111071, 32120581, 32120582, ... 9 in total.
31356524
 
#98

ChEBI: CHEBI:45666
ChEMBL12: CHEMBL1235890
ChemDB: 3968530
DrugBank-experimental: DB08543
Protein Databank: SDZ...8 total

ref: mol2, SDF, SMILES, flexibase
4.43,7.9,-32.31,2,5,1, 396.555, 7
mid: mol2, SDF, SMILES, flexibase
4.43,9.99,-38.81,2,5,1, 396.555, 7
hi: mol2, SDF, SMILES, flexibase
4.43,7.61,-8.34,1,5,0, 395.547, 7

Similar to: 15659151, 15659154, 22573178, 22573184, 12472271, ... 9 in total.
24960091
 
#99

Enolase via KEGG (EFI): C12434_2
Biocyc via PubChem: CPD1A0-6111
ChEMBL12: CHEMBL1235886
DrugBank-experimental: DB08541
KEGG via PubChem: C12434...7 total

ref: mol2, SDF, SMILES, flexibase
2.00,6.89,-50.37,1,5,-1, 285.275, 2
hi: mol2, SDF, SMILES, flexibase
2.00,7.55,-111.72,0,5,-2, 284.267, 2
53683213
 
#100

ChEMBL12: CHEMBL1235881
ChemDB: 3968531
DrugBank-experimental: DB08540
Protein Databank: SD8
PubChem: 5189...6 total

ref: mol2, SDF, SMILES, flexibase
-0.92,10.98,-40.4,1,6,1, 389.526, 4
mid: mol2, SDF, SMILES, flexibase
3.30,10.89,-11.67,0,6,0, 388.518, 5

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 = 218 ) limit 0,100

Smiles were