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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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29557375
 
#1

ChEMBL12: CHEMBL57724
ChEMBL19: CHEMBL57724
PubChem: 13370638, 20431400
SureChEMBL: SCHEMBL10810529
ref: mol2, SDF, SMILES, flexibase
5.33,11.41,-48.59,3,5,1, 444.551, 10
hi: mol2, SDF, SMILES, flexibase
5.33,9.99,-10.58,2,5,0, 443.543, 10
29562383
 
#2

BindingDB.org: 50100146
ChEMBL12: CHEMBL57646
ChEMBL12 10uM: CHEMBL57646
ChEMBL19: CHEMBL57646
PubChem: 44300983...5 total

ref: mol2, SDF, SMILES, flexibase
-0.02,2.49,-80.8,5,9,0, 323.353, 10
mid: mol2, SDF, SMILES, flexibase
-0.02,2.02,-60.72,4,9,-1, 322.345, 10
29557819
 
#3

ChEMBL12: CHEMBL57645
ChEMBL19: CHEMBL57645
PubChem: 70449282, 13370634
SureChEMBL: SCHEMBL10812811
ref: mol2, SDF, SMILES, flexibase
4.00,7.94,-49.9,3,5,1, 368.453, 9

Similar to: 34331938, 34331939, 34331940, 34331941, 34331942, ... 13 in total.
29557822
 
#4

ChEMBL12: CHEMBL57645
ChEMBL19: CHEMBL57645
PubChem: 70449282, 13370634
SureChEMBL: SCHEMBL10812811
ref: mol2, SDF, SMILES, flexibase
4.00,7.98,-49.63,3,5,1, 368.453, 9

Similar to: 34331940, 34331941, 34331942, 34331948, 34331949, ... 11 in total.
29559537
 
#5

ChEMBL12: CHEMBL57722
ChEMBL19: CHEMBL57722
PubChem: 14809519
ref: mol2, SDF, SMILES, flexibase
5.78,12.42,-54.28,1,7,1, 523.675, 11
hi: mol2, SDF, SMILES, flexibase
5.78,9.96,-13.86,0,7,0, 522.667, 11
29559542
 
#6

ChEMBL12: CHEMBL57722
ChEMBL19: CHEMBL57722
PubChem: 14809519
ref: mol2, SDF, SMILES, flexibase
5.78,12.74,-49.99,1,7,1, 523.675, 11
hi: mol2, SDF, SMILES, flexibase
5.78,10.28,-13.44,0,7,0, 522.667, 11
29551081
 
#7

BindingDB.org: 50102000
ChEMBL12: CHEMBL291760, CHEMBL57717
ChEMBL12 10uM: CHEMBL291760, CHEMBL57717
ChEMBL19: CHEMBL57717, CHEMBL291760
PubChem: 9930031...9 total

ref: mol2, SDF, SMILES, flexibase
4.15,13.01,-46.46,2,4,1, 386.519, 3
mid: mol2, SDF, SMILES, flexibase
4.15,10.72,-12.35,1,4,0, 385.511, 3
29558716
 
#8

ChEMBL12: CHEMBL57715, CHEMBL1202711
ChEMBL19: CHEMBL57715, CHEMBL1202711
PubChem: 49860372, 14810556
ref: mol2, SDF, SMILES, flexibase
2.10,8.24,-29.47,2,4,1, 340.491, 6
lo: mol2, SDF, SMILES, flexibase
2.10,8.55,-85.66,3,4,2, 341.499, 6
29558723
 
#9

ChEMBL12: CHEMBL57715, CHEMBL1202711
ChEMBL19: CHEMBL57715, CHEMBL1202711
PubChem: 49860372, 14810556
ref: mol2, SDF, SMILES, flexibase
2.10,8.28,-29.81,2,4,1, 340.491, 6
lo: mol2, SDF, SMILES, flexibase
2.10,8.83,-89.65,3,4,2, 341.499, 6
29558719
 
#10

ChEMBL12: CHEMBL57715, CHEMBL1202711
ChEMBL19: CHEMBL57715, CHEMBL1202711
PubChem: 49860372, 14810556
ref: mol2, SDF, SMILES, flexibase
2.10,8.27,-30.56,2,4,1, 340.491, 6
lo: mol2, SDF, SMILES, flexibase
2.10,8.58,-86.89,3,4,2, 341.499, 6
29560690
 
#11

ChEMBL12: CHEMBL57636
ChEMBL19: CHEMBL57636
PubChem: 10761771
ref: mol2, SDF, SMILES, flexibase
3.10,8.73,-53.37,2,4,1, 373.274, 4
hi: mol2, SDF, SMILES, flexibase
3.10,6.2,-23.2,1,4,0, 372.266, 4
13822305
 
#12

BindingDB.org: 4373
ChEMBL12: CHEMBL57712
ChEMBL19: CHEMBL57712
Collaborative Drug Discovery: 1379112
PubChem: 6398579...5 total

ref: mol2, SDF, SMILES, flexibase
-0.31,4.88,-26.8,0,4,0, 171.159, 1
29560326
 
#13

ChEMBL12: CHEMBL57710
ChEMBL19: CHEMBL57710
PubChem: 10673592
SureChEMBL: SCHEMBL6969819
ref: mol2, SDF, SMILES, flexibase
5.12,9.97,-51.72,3,7,1, 523.675, 6
hi: mol2, SDF, SMILES, flexibase
5.12,9.04,-13.81,2,7,0, 522.667, 6
29560322
 
#14

ChEMBL12: CHEMBL57710
ChEMBL19: CHEMBL57710
PubChem: 10673592
SureChEMBL: SCHEMBL6962856, SCHEMBL6969819
ref: mol2, SDF, SMILES, flexibase
5.12,10.18,-52.48,3,7,1, 523.675, 6
hi: mol2, SDF, SMILES, flexibase
5.12,9.47,-14.56,2,7,0, 522.667, 6
29559340
 
#15

ChEMBL12: CHEMBL57790
ChEMBL19: CHEMBL57790
PubChem: 14547333
ref: mol2, SDF, SMILES, flexibase
3.47,12.15,-92.49,3,5,2, 376.541, 10
mid: mol2, SDF, SMILES, flexibase
3.47,12.63,-32.4,2,5,1, 375.533, 10
29559926
 
#16

BindingDB.org: 50285000
ChEMBL12: CHEMBL57783
ChEMBL12 10uM: CHEMBL57783
ChEMBL19: CHEMBL57783
PubChem: 18693103...6 total

ref: mol2, SDF, SMILES, flexibase
4.06,10.25,-56.94,1,9,-1, 441.423, 6
mid: mol2, SDF, SMILES, flexibase
4.06,8.21,-15.27,2,9,0, 442.431, 6
hi: mol2, SDF, SMILES, flexibase
4.51,7.68,-105.22,0,9,-2, 440.415, 6
lo: mol2, SDF, SMILES, flexibase
4.51,7.52,-114.46,1,9,-1, 441.423, 6
13741471
 
#17

BindingDB.org: 50035061
ChEMBL12: CHEMBL58591
ChEMBL12 10uM: CHEMBL58591
ChEMBL19: CHEMBL58591
PubChem: 44301609...5 total

ref: mol2, SDF, SMILES, flexibase
2.37,4.45,-45.14,2,3,1, 282.161, 1
13808423
 
#18

BindingDB.org: 50088197
ChEMBL12: CHEMBL58590
ChEMBL12 10uM: CHEMBL58590
ChEMBL19: CHEMBL58590
PubChem: 9861035...5 total

ref: mol2, SDF, SMILES, flexibase
0.15,6,-73.65,3,5,-1, 296.73, 7

Similar to: 34951202,
38908768
 
#19

ChEMBL12: CHEMBL58587, CHEMBL1205144
ChEMBL19: CHEMBL1205144, CHEMBL58587
PubChem: 10456442
ref: mol2, SDF, SMILES, flexibase
0.86,5.26,-142.06,1,11,-2, 383.253, 7
lo: mol2, SDF, SMILES, flexibase
0.86,4.16,-49.69,2,11,-1, 384.261, 7
13455120
 
#20

BindingDB.org: 50005026
ChEMBL12: CHEMBL58586
ChEMBL12 10uM: CHEMBL58586
ChEMBL19: CHEMBL58586
PubChem: 15168442...6 total

ref: mol2, SDF, SMILES, flexibase
1.11,4.2,-46.66,1,4,-1, 259.068, 1
13455117
 
#21

BindingDB.org: 50005026
ChEMBL12: CHEMBL58586
ChEMBL12 10uM: CHEMBL58586
ChEMBL19: CHEMBL58586
PubChem: 15168442...6 total

ref: mol2, SDF, SMILES, flexibase
1.11,4.2,-46.74,1,4,-1, 259.068, 1
13863042
 
#22

BindingDB.org: 50100199
ChEMBL12: CHEMBL58585
ChEMBL12 10uM: CHEMBL58585
ChEMBL19: CHEMBL58585
PubChem: 10694274...5 total

ref: mol2, SDF, SMILES, flexibase
3.28,10.2,-51.95,2,7,1, 438.548, 6
29569216
 
#23

BindingDB.org: 50240560
ChEMBL12: CHEMBL58669
ChEMBL12 10uM: CHEMBL58669
ChEMBL19: CHEMBL58669
PubChem: 19592091...5 total

ref: mol2, SDF, SMILES, flexibase
6.62,13.61,-53.57,3,4,1, 457.638, 10

Similar to: 26159494, 26159500,
29569213
 
#24

BindingDB.org: 50240560
ChEMBL12: CHEMBL58669
ChEMBL12 10uM: CHEMBL58669
ChEMBL19: CHEMBL58669
PubChem: 18396571...7 total

ref: mol2, SDF, SMILES, flexibase
6.62,13.48,-54.18,3,4,1, 457.638, 10

Similar to: 26159494, 26159500,
29568448
 
#25

BindingDB.org: 50100170
ChEMBL12: CHEMBL58667
ChEMBL12 10uM: CHEMBL58667
ChEMBL19: CHEMBL58667
PubChem: 44301310...5 total

ref: mol2, SDF, SMILES, flexibase
0.24,6.95,-81,4,9,0, 428.489, 13
mid: mol2, SDF, SMILES, flexibase
0.24,6.49,-61.5,3,9,-1, 427.481, 13
29568452
 
#26

BindingDB.org: 50100170
ChEMBL12: CHEMBL58667
ChEMBL12 10uM: CHEMBL58667
ChEMBL19: CHEMBL58667
PubChem: 44301310...5 total

ref: mol2, SDF, SMILES, flexibase
0.24,6.99,-81.49,4,9,0, 428.489, 13
mid: mol2, SDF, SMILES, flexibase
0.24,6.52,-62.75,3,9,-1, 427.481, 13
29561937
 
#27

ChEMBL12: CHEMBL58584
ChEMBL19: CHEMBL58584
PubChem: 22909294
ref: mol2, SDF, SMILES, flexibase
-1.92,7.87,-123.82,4,12,-2, 456.459, 8
29561933
 
#28

ChEMBL12: CHEMBL58584
ChEMBL19: CHEMBL58584
PubChem: 22877088, 22909294
ref: mol2, SDF, SMILES, flexibase
-1.92,7.9,-123.53,4,12,-2, 456.459, 8
13455362
 
#29

BindingDB.org: 50005043
ChEMBL12: CHEMBL58746
ChEMBL12 10uM: CHEMBL58746
ChEMBL19: CHEMBL58746
PubChem: 15168560...5 total

ref: mol2, SDF, SMILES, flexibase
2.28,8.19,-44.3,1,5,-1, 390.246, 2
29567679
 
#30

ChEMBL12: CHEMBL58745
ChEMBL19: CHEMBL58745
PubChem: 12891662
ref: mol2, SDF, SMILES, flexibase
5.80,16.98,-101.1,2,5,2, 456.634, 8

Similar to: 39332126, 39332134,
49590169
 
#31

BindingDB.org: 50135824
ChEMBL12: CHEMBL58830
ChEMBL12 10uM: CHEMBL58830
ChEMBL19: CHEMBL58830
PubChem: 5276547...7 total

ref: mol2, SDF, SMILES, flexibase
-1.06,-0.91,-133.86,3,7,-2, 257.119, 4
lo: mol2, SDF, SMILES, flexibase
-1.06,-2.07,-52.09,4,7,-1, 258.127, 4

Similar to: 5840056,
29566948
 
#32

BindingDB.org: 50102192
ChEMBL12: CHEMBL58741
ChEMBL19: CHEMBL58741
SureChEMBL: SCHEMBL14382429
ref: mol2, SDF, SMILES, flexibase
5.62,10.62,-35.12,3,4,1, 397.498, 6
29559322
 
#33

BindingDB.org: 50143345
ChEMBL12: CHEMBL57487
ChEMBL12 10uM: CHEMBL57487
ChEMBL19: CHEMBL57487
PubChem: 11450937...6 total

ref: mol2, SDF, SMILES, flexibase
6.41,11.93,-80.4,3,3,2, 351.538, 9
hi: mol2, SDF, SMILES, flexibase
6.41,11.55,-50.72,2,3,1, 350.53, 9

Similar to: 41721678, 41721682,
29559318
 
#34

BindingDB.org: 50143345
ChEMBL12: CHEMBL57487
ChEMBL12 10uM: CHEMBL57487
ChEMBL19: CHEMBL57487
PubChem: 11450937...6 total

ref: mol2, SDF, SMILES, flexibase
6.41,11.96,-80.71,3,3,2, 351.538, 9
hi: mol2, SDF, SMILES, flexibase
6.41,11.58,-50.79,2,3,1, 350.53, 9

Similar to: 41721678, 41721682,
13443766
 
#35

ChEMBL12: CHEMBL57485
ChEMBL19: CHEMBL57485
PubChem: 9968046
ref: mol2, SDF, SMILES, flexibase
3.68,12.85,-44.23,1,3,1, 346.535, 2

Similar to: 14439459, 14439461, 16970114, 38458698, 38458699, ... 20 in total.
29560600
 
#36

BindingDB.org: 50280826
ChEMBL12: CHEMBL57483
ChEMBL12 10uM: CHEMBL57483
ChEMBL19: CHEMBL57483
PubChem: 44300238...5 total

ref: mol2, SDF, SMILES, flexibase
2.76,10.13,-54.87,2,5,1, 428.553, 5
hi: mol2, SDF, SMILES, flexibase
2.76,7.9,-18.17,1,5,0, 427.545, 5
29560853
 
#37

ChEMBL12: CHEMBL57482
ChEMBL19: CHEMBL57482
PubChem: 558414
ref: mol2, SDF, SMILES, flexibase
5.23,13.47,-38.39,2,5,1, 471.067, 9
29545799
 
#38

BindingDB.org: 50122285
ChEMBL12: CHEMBL57568
ChEMBL12 10uM: CHEMBL57568
ChEMBL19: CHEMBL57568
PubChem: 21955791...6 total

ref: mol2, SDF, SMILES, flexibase
4.67,12.87,-50.66,2,6,1, 536.483, 6
hi: mol2, SDF, SMILES, flexibase
4.67,10.8,-20.98,1,6,0, 535.475, 6
29545694
 
#39

BindingDB.org: 50271527, 50102012
ChEMBL12: CHEMBL520301, CHEMBL57567
ChEMBL12 10uM: CHEMBL520301, CHEMBL57567
ChEMBL19: CHEMBL520301, CHEMBL57567
PubChem: 9840814...11 total

ref: mol2, SDF, SMILES, flexibase
3.38,11.61,-44.75,2,3,1, 339.434, 5
mid: mol2, SDF, SMILES, flexibase
3.38,9.28,-11.04,1,3,0, 338.426, 5
13490167
 
#40

BindingDB.org: 50128431
ChEMBL12: CHEMBL57564
ChEMBL12 10uM: CHEMBL57564
ChEMBL19: CHEMBL57564
ref: mol2, SDF, SMILES, flexibase
5.52,7.81,-48.05,2,7,-1, 486.353, 6
29562501
 
#41

ChEMBL12: CHEMBL57563
ChEMBL19: CHEMBL57563
PubChem: 44300633
ref: mol2, SDF, SMILES, flexibase
3.61,8.29,-45.08,1,3,1, 288.411, 3
13560086
 
#42

BindingDB.org: 50143648
ChEMBL12: CHEMBL57561
ChEMBL19: CHEMBL57561
PubChem: 6479598
ref: mol2, SDF, SMILES, flexibase
5.26,11.74,-60.72,0,3,-1, 324.359, 3
lo: mol2, SDF, SMILES, flexibase
5.26,11.95,-73.54,1,3,0, 325.367, 3
29562053
 
#43

ChEMBL12: CHEMBL57476
ChEMBL19: CHEMBL57476
PubChem: 14408570
ref: mol2, SDF, SMILES, flexibase
2.26,3.74,-82.3,6,6,2, 370.449, 6
hi: mol2, SDF, SMILES, flexibase
2.26,4.86,-49.54,5,6,1, 369.441, 6

Similar to: 39119544,
29562064
 
#44

ChEMBL12: CHEMBL57476
ChEMBL19: CHEMBL57476
PubChem: 14408570
ref: mol2, SDF, SMILES, flexibase
2.26,3.79,-81.77,6,6,2, 370.449, 6
hi: mol2, SDF, SMILES, flexibase
2.26,4.91,-48.96,5,6,1, 369.441, 6

Similar to: 39119544,
29558074
 
#45

ChEMBL12: CHEMBL57557
ChEMBL19: CHEMBL57557
PubChem: 12891618
ref: mol2, SDF, SMILES, flexibase
5.14,17.12,-55.79,2,6,1, 471.625, 9
hi: mol2, SDF, SMILES, flexibase
5.14,14.88,-14.22,1,6,0, 470.617, 9

Similar to: 39332134,
29557832
 
#46

BindingDB.org: 50290410
ChEMBL12: CHEMBL57556
ChEMBL12 10uM: CHEMBL57556
ChEMBL19: CHEMBL57556
Collaborative Drug Discovery: 1379075...7 total

ref: mol2, SDF, SMILES, flexibase
2.81,8.48,-60.54,1,6,-1, 291.29, 4
lo: mol2, SDF, SMILES, flexibase
2.81,8.93,-87.64,2,6,0, 292.298, 4

Similar to: 34442814,
29557406
 
#47

BindingDB.org: 50007853
ChEMBL12: CHEMBL57554
ChEMBL19: CHEMBL57554
PubChem: 14788237
ref: mol2, SDF, SMILES, flexibase
2.81,8.59,-9.82,1,6,0, 290.367, 5

Similar to: 16903,
29557403
 
#48

BindingDB.org: 50007853
ChEMBL12: CHEMBL57554
ChEMBL19: CHEMBL57554
PubChem: 14788237
ref: mol2, SDF, SMILES, flexibase
2.81,8.84,-9.33,1,6,0, 290.367, 5

Similar to: 16903,
29557399
 
#49

BindingDB.org: 50007853
ChEMBL12: CHEMBL57554
ChEMBL19: CHEMBL57554
PubChem: 14788237
ref: mol2, SDF, SMILES, flexibase
2.81,8.84,-9.34,1,6,0, 290.367, 5

Similar to: 16903,
29557397
 
#50

BindingDB.org: 50007853
ChEMBL12: CHEMBL57554
ChEMBL19: CHEMBL57554
PubChem: 14788237
ref: mol2, SDF, SMILES, flexibase
2.81,8.59,-9.83,1,6,0, 290.367, 5
95536551
 
#51

ChEMBL19: CHEMBL57404
ref: mol2, SDF, SMILES, flexibase
5.87,13.48,-63.63,2,14,-1, 743.071, 15
29558130
 
#52

ChEMBL12: CHEMBL57640
ChEMBL19: CHEMBL57640
ref: mol2, SDF, SMILES, flexibase
2.31,5.86,-39.49,2,7,-1, 395.398, 2
mid: mol2, SDF, SMILES, flexibase
2.31,6.16,-47.3,3,7,0, 396.406, 2
5964747
 
#53

ChEMBL12: CHEMBL57638
ChEMBL19: CHEMBL57638
PubChem: 44300982, 460483
ref: mol2, SDF, SMILES, flexibase
3.70,0.42,-41.43,2,4,1, 314.453, 4
29562718
 
#54

ChEMBL12: CHEMBL57548
ChEMBL19: CHEMBL57548
PubChem: 493059
SureChEMBL: SCHEMBL6395597
ref: mol2, SDF, SMILES, flexibase
-0.92,-0.96,-49.62,5,8,-1, 279.238, 6
mid: mol2, SDF, SMILES, flexibase
-0.92,0.19,-130.97,4,8,-2, 278.23, 6
mid: mol2, SDF, SMILES, flexibase
-0.92,-0.54,-47.77,6,8,0, 280.246, 6
29560568
 
#55

BindingDB.org: 50143349
ChEMBL12: CHEMBL57635
ChEMBL19: CHEMBL57635
PubChem: 44300021
ref: mol2, SDF, SMILES, flexibase
5.57,10.85,-44.2,2,3,1, 358.472, 9
mid: mol2, SDF, SMILES, flexibase
5.57,11.17,-80.46,3,3,2, 359.48, 9
29560565
 
#56

BindingDB.org: 50143349
ChEMBL12: CHEMBL57635
ChEMBL19: CHEMBL57635
PubChem: 44300021
ref: mol2, SDF, SMILES, flexibase
5.57,11.21,-43.14,2,3,1, 358.472, 9
mid: mol2, SDF, SMILES, flexibase
5.57,11.52,-79.21,3,3,2, 359.48, 9
29559215
 
#57

ChEMBL12: CHEMBL57633
ChEMBL19: CHEMBL57633
ref: mol2, SDF, SMILES, flexibase
3.05,7.35,-75.29,4,10,1, 447.475, 10
mid: mol2, SDF, SMILES, flexibase
3.05,10.39,-60.7,4,10,1, 447.475, 10
hi: mol2, SDF, SMILES, flexibase
3.05,8.55,-18.05,3,10,0, 446.467, 10
lo: mol2, SDF, SMILES, flexibase
3.05,10.91,-112.89,5,10,2, 448.483, 10
29559219
 
#58

ChEMBL12: CHEMBL57633
ChEMBL19: CHEMBL57633
ref: mol2, SDF, SMILES, flexibase
3.05,8.2,-62.06,4,10,1, 447.475, 10
mid: mol2, SDF, SMILES, flexibase
3.05,9.62,-56.8,4,10,1, 447.475, 10
hi: mol2, SDF, SMILES, flexibase
3.05,7.82,-21.42,3,10,0, 446.467, 10
lo: mol2, SDF, SMILES, flexibase
3.05,10.13,-131.4,5,10,2, 448.483, 10
13490118
 
#59

BindingDB.org: 50128408
ChEMBL12: CHEMBL57628
ChEMBL12 10uM: CHEMBL57628
ChEMBL19: CHEMBL57628
PubChem: 6420605...5 total

ref: mol2, SDF, SMILES, flexibase
3.51,8.96,-42.7,2,3,1, 299.438, 3
29559744
 
#60

BindingDB.org: 50128406
ChEMBL12: CHEMBL299027, CHEMBL57628
ChEMBL12 10uM: CHEMBL57628, CHEMBL299027
ChEMBL19: CHEMBL299027, CHEMBL57628
PubChem: 6420605...10 total

ref: mol2, SDF, SMILES, flexibase
3.51,9.27,-41.22,2,3,1, 299.438, 3
95536550
 
#61

BindingDB.org: 50022037
ChEMBL19: CHEMBL57627
ref: mol2, SDF, SMILES, flexibase
5.61,12.09,-46.8,7,15,1, 832.08, 22
mid: mol2, SDF, SMILES, flexibase
5.61,10.84,-19.87,6,15,0, 831.072, 22
mid: mol2, SDF, SMILES, flexibase
5.61,12.9,-22.97,6,15,0, 831.072, 22
lo: mol2, SDF, SMILES, flexibase
5.61,13.78,-95.82,8,15,2, 833.088, 22
95536549
 
#62

BindingDB.org: 50022037
ChEMBL19: CHEMBL57627
ref: mol2, SDF, SMILES, flexibase
5.61,11.75,-52.9,7,15,1, 832.08, 22
mid: mol2, SDF, SMILES, flexibase
5.61,11.33,-21.65,6,15,0, 831.072, 22
mid: mol2, SDF, SMILES, flexibase
5.61,12.54,-22.71,6,15,0, 831.072, 22
lo: mol2, SDF, SMILES, flexibase
5.61,13.57,-101.16,8,15,2, 833.088, 22
95536548
 
#63

BindingDB.org: 50022037
ChEMBL19: CHEMBL57627
ref: mol2, SDF, SMILES, flexibase
5.61,11.82,-49.94,7,15,1, 832.08, 22
mid: mol2, SDF, SMILES, flexibase
5.61,11.4,-21.27,6,15,0, 831.072, 22
mid: mol2, SDF, SMILES, flexibase
5.61,12.62,-21.29,6,15,0, 831.072, 22
lo: mol2, SDF, SMILES, flexibase
5.61,13.56,-101.12,8,15,2, 833.088, 22
95536547
 
#64

BindingDB.org: 50022037
ChEMBL19: CHEMBL57627
ref: mol2, SDF, SMILES, flexibase
5.61,11.32,-45.97,7,15,1, 832.08, 22
mid: mol2, SDF, SMILES, flexibase
5.61,11.48,-21.92,6,15,0, 831.072, 22
mid: mol2, SDF, SMILES, flexibase
5.61,12.14,-22.59,6,15,0, 831.072, 22
lo: mol2, SDF, SMILES, flexibase
5.61,13.07,-93.91,8,15,2, 833.088, 22
3918138
 
#65

Molport: MolPort-020-313-391
BioSynth: Q-201942
KeyOrganics Bioactives: BS-1017
Molport BB: MolPort-020-313-391
Selleck Chemicals: S3007...52 total

ref: mol2, SDF, SMILES, flexibase
-3.51,-12.29,-65.75,9,11,0, 332.313, 7

Similar to: 3952211, 4217632, 11592803, 11592804, 13165419, ... 13 in total.
29557599
 
#66

ChEMBL12: CHEMBL57704
ChEMBL19: CHEMBL57704
PubChem: 9856777
SureChEMBL: SCHEMBL1674754
ref: mol2, SDF, SMILES, flexibase
-2.54,0.09,-74.07,5,7,0, 273.333, 7
hi: mol2, SDF, SMILES, flexibase
-2.54,-0.25,-45.59,4,7,-1, 272.325, 7
29562586
 
#67

ChEMBL12: CHEMBL57703
ChEMBL19: CHEMBL57703
PubChem: 12891560
ref: mol2, SDF, SMILES, flexibase
6.37,18.94,-53.38,2,4,1, 479.57, 8
hi: mol2, SDF, SMILES, flexibase
6.37,16.7,-11.3,1,4,0, 478.562, 8
29545807
 
#68

BindingDB.org: 50020156
ChEMBL12: CHEMBL57623
ChEMBL12 10uM: CHEMBL57623
ChEMBL19: CHEMBL57623
PubChem: 14134599...5 total

ref: mol2, SDF, SMILES, flexibase
2.91,6.46,-52.49,3,7,-1, 369.397, 9
hi: mol2, SDF, SMILES, flexibase
2.91,7.71,-109.94,2,7,-2, 368.389, 9
lo: mol2, SDF, SMILES, flexibase
2.91,5.34,-24.73,4,7,0, 370.405, 9
29545810
 
#69

BindingDB.org: 50020156
ChEMBL12: CHEMBL57623
ChEMBL12 10uM: CHEMBL57623
ChEMBL19: CHEMBL57623
PubChem: 14134599...5 total

ref: mol2, SDF, SMILES, flexibase
2.91,6.26,-60.43,3,7,-1, 369.397, 9
hi: mol2, SDF, SMILES, flexibase
2.91,7.5,-110.66,2,7,-2, 368.389, 9
lo: mol2, SDF, SMILES, flexibase
2.91,5.13,-30.96,4,7,0, 370.405, 9
29545802
 
#70

BindingDB.org: 50020156
ChEMBL12: CHEMBL57623
ChEMBL12 10uM: CHEMBL57623
ChEMBL19: CHEMBL57623
PubChem: 14134599...5 total

ref: mol2, SDF, SMILES, flexibase
2.91,6.63,-60.4,3,7,-1, 369.397, 9
hi: mol2, SDF, SMILES, flexibase
2.91,7.87,-130.63,2,7,-2, 368.389, 9
lo: mol2, SDF, SMILES, flexibase
2.91,5.51,-20.26,4,7,0, 370.405, 9
29545805
 
#71

BindingDB.org: 50020156
ChEMBL12: CHEMBL57623
ChEMBL12 10uM: CHEMBL57623
ChEMBL19: CHEMBL57623
PubChem: 14134599...5 total

ref: mol2, SDF, SMILES, flexibase
2.91,6.48,-52.49,3,7,-1, 369.397, 9
hi: mol2, SDF, SMILES, flexibase
2.91,7.72,-111.22,2,7,-2, 368.389, 9
lo: mol2, SDF, SMILES, flexibase
2.91,5.35,-25.14,4,7,0, 370.405, 9
29559779
 
#72

ChEMBL12: CHEMBL57782
ChEMBL19: CHEMBL57782
PubChem: 14373560
SureChEMBL: SCHEMBL10486645, SCHEMBL10488509
ref: mol2, SDF, SMILES, flexibase
5.23,12.61,-44.16,2,5,1, 444.551, 9
29559783
 
#73

ChEMBL12: CHEMBL57782
ChEMBL19: CHEMBL57782
PubChem: 14373560
SureChEMBL: SCHEMBL10486645, SCHEMBL10488509
ref: mol2, SDF, SMILES, flexibase
5.23,12.63,-44.62,2,5,1, 444.551, 9
95536546
 
#74

BindingDB.org: 50022032
ChEMBL19: CHEMBL57352
ref: mol2, SDF, SMILES, flexibase
4.30,7.95,-45.93,8,15,1, 763.961, 22
mid: mol2, SDF, SMILES, flexibase
4.30,8.26,-21.87,7,15,0, 762.953, 22
mid: mol2, SDF, SMILES, flexibase
4.30,7.73,-19.4,7,15,0, 762.953, 22
lo: mol2, SDF, SMILES, flexibase
4.30,9.21,-87.42,9,15,2, 764.969, 22
95536545
 
#75

BindingDB.org: 50022032
ChEMBL19: CHEMBL57352
ref: mol2, SDF, SMILES, flexibase
4.30,8.44,-53.53,8,15,1, 763.961, 22
mid: mol2, SDF, SMILES, flexibase
4.30,7.96,-23.13,7,15,0, 762.953, 22
mid: mol2, SDF, SMILES, flexibase
4.30,8.22,-20.07,7,15,0, 762.953, 22
lo: mol2, SDF, SMILES, flexibase
4.30,9.52,-94.87,9,15,2, 764.969, 22
95536544
 
#76

BindingDB.org: 50022032
ChEMBL19: CHEMBL57352
ref: mol2, SDF, SMILES, flexibase
4.30,8.48,-50.39,8,15,1, 763.961, 22
mid: mol2, SDF, SMILES, flexibase
4.30,7.96,-21.99,7,15,0, 762.953, 22
mid: mol2, SDF, SMILES, flexibase
4.30,8.26,-19.8,7,15,0, 762.953, 22
lo: mol2, SDF, SMILES, flexibase
4.30,9.46,-94.55,9,15,2, 764.969, 22
95536543
 
#77

BindingDB.org: 50022032
ChEMBL19: CHEMBL57352
ref: mol2, SDF, SMILES, flexibase
4.30,8.64,-48.64,8,15,1, 763.961, 22
mid: mol2, SDF, SMILES, flexibase
4.30,7.47,-21.34,7,15,0, 762.953, 22
mid: mol2, SDF, SMILES, flexibase
4.30,8.42,-21.7,7,15,0, 762.953, 22
lo: mol2, SDF, SMILES, flexibase
4.30,8.98,-85.53,9,15,2, 764.969, 22
13447962
 
#78

ChEMBL12: CHEMBL57701
ChEMBL19: CHEMBL57701
PubChem: 19746040, 15105375
SureChEMBL: SCHEMBL9377274
ref: mol2, SDF, SMILES, flexibase
2.03,11.39,-48.35,1,7,1, 415.489, 5
29566956
 
#79

BindingDB.org: 50102200
ChEMBL12: CHEMBL58504
ChEMBL12 10uM: CHEMBL58504
ChEMBL19: CHEMBL58504
ref: mol2, SDF, SMILES, flexibase
6.58,12.14,-28.64,2,3,1, 347.482, 6
hi: mol2, SDF, SMILES, flexibase
6.58,11.91,-9.98,1,3,0, 346.474, 6

Similar to: 38442935,
6096834
 
#80

ChEMBL12: CHEMBL58583
ChEMBL19: CHEMBL58583
ChemDB: 7635199
Prous via PubChem: 90039
PubChem: 146196...6 total

ref: mol2, SDF, SMILES, flexibase
2.88,-1.24,-102.03,4,5,2, 381.52, 6
29561834
 
#81

ChEMBL12: CHEMBL58582
ChEMBL19: CHEMBL58582
PubChem: 44300142
ref: mol2, SDF, SMILES, flexibase
5.65,15.47,-53.93,3,8,1, 559.079, 16
29569433
 
#82

BindingDB.org: 50282305
ChEMBL12: CHEMBL58499
ChEMBL12 10uM: CHEMBL58499
ChEMBL19: CHEMBL58499
PubChem: 44300798...5 total

ref: mol2, SDF, SMILES, flexibase
6.30,14.24,-59.72,0,7,-1, 557.721, 8
lo: mol2, SDF, SMILES, flexibase
6.30,14.65,-66.17,1,7,0, 558.729, 8
13455365
 
#83

BindingDB.org: 50005044
ChEMBL12: CHEMBL58663
ChEMBL12 10uM: CHEMBL58663
ChEMBL19: CHEMBL58663
PubChem: 15168563...5 total

ref: mol2, SDF, SMILES, flexibase
3.02,8.92,-44.34,1,6,-1, 405.261, 3
2039001
 
#84

Mcule: MCULE-3893194395
PBMR Labs Building Blocks: RBK_028621
Tractus: TRA0160690
BindingDB.org: 50038691
ChEBI: CHEBI:189635...16 total

ref: mol2, SDF, SMILES, flexibase
2.08,-0.99,-41.7,3,3,1, 205.281, 4

Similar to: 5332453, 34873880, 36459715, 38590507, ... 4 in total.
29563484
 
#85

ChEMBL12: CHEMBL58578
ChEMBL19: CHEMBL58578
PubChem: 10707836
ref: mol2, SDF, SMILES, flexibase
1.96,4.88,-53.65,1,4,-1, 279.154, 9
lo: mol2, SDF, SMILES, flexibase
1.96,3.76,-15.79,2,4,0, 280.162, 9
29567046
 
#86

ChEMBL12: CHEMBL58742
ChEMBL19: CHEMBL58742
PubChem: 12891587
SureChEMBL: SCHEMBL11485803
ref: mol2, SDF, SMILES, flexibase
3.64,11.91,-41.06,2,5,1, 364.448, 5

Similar to: 34440427, 34440428, 34440439,
29567199
 
#87

ChEMBL12: CHEMBL58738
ChEMBL19: CHEMBL58738
PubChem: 10800952
ref: mol2, SDF, SMILES, flexibase
1.58,6.44,-51.4,2,6,1, 255.342, 6
lo: mol2, SDF, SMILES, flexibase
1.58,7.86,-138.72,3,6,2, 256.35, 6
29560968
 
#88

BindingDB.org: 50282975
ChEMBL12: CHEMBL57297
ChEMBL12 10uM: CHEMBL57297
ChEMBL19: CHEMBL57297
PubChem: 15729922...6 total

ref: mol2, SDF, SMILES, flexibase
5.26,15.29,-49.67,1,6,1, 453.513, 9
mid: mol2, SDF, SMILES, flexibase
5.26,12.97,-10.57,0,6,0, 452.505, 9

Similar to: 34130701,
29560972
 
#89

BindingDB.org: 50282975
ChEMBL12: CHEMBL57297
ChEMBL12 10uM: CHEMBL57297
ChEMBL19: CHEMBL57297
PubChem: 15729922...6 total

ref: mol2, SDF, SMILES, flexibase
5.26,15.21,-49.94,1,6,1, 453.513, 9
mid: mol2, SDF, SMILES, flexibase
5.26,12.83,-10.47,0,6,0, 452.505, 9

Similar to: 34130701,
95536542
 
#90

BindingDB.org: 50023083
ChEMBL19: CHEMBL57399
ref: mol2, SDF, SMILES, flexibase
4.64,8.84,-46.6,8,15,1, 799.941, 22
mid: mol2, SDF, SMILES, flexibase
4.64,8.35,-19.81,7,15,0, 798.933, 22
mid: mol2, SDF, SMILES, flexibase
4.64,8.62,-18.11,7,15,0, 798.933, 22
hi: mol2, SDF, SMILES, flexibase
4.83,8.18,-59.8,6,15,-1, 797.925, 22
hi: mol2, SDF, SMILES, flexibase
4.83,7.3,-58.74,6,15,-1, 797.925, 22
lo: mol2, SDF, SMILES, flexibase
4.64,9.24,-87.95,9,15,2, 800.949, 22
227430
 
#91

eMolecules: 6178808
Molport: MolPort-003-722-204
AKOS: AKOS001620102
Chembo Pharma: KB-247108
ChemDiv: 1355-0118...19 total

ref: mol2, SDF, SMILES, flexibase
1.89,3.13,-9.55,3,5,0, 217.228, 2

Similar to: 32234823, 34032205,
13797610
 
#92

BindingDB.org: 50077351
ChEMBL12: CHEMBL57396
ChEMBL19: CHEMBL57396
PubChem: 10822956
ref: mol2, SDF, SMILES, flexibase
-0.48,2.82,-66.11,0,7,-1, 222.18, 2

Similar to: 33755343, 33755344, 36476873, 36476877, ... 4 in total.
36079877
 
#93

BindingDB.org: 50143325
ChEMBL12: CHEMBL57395
ChEMBL12 10uM: CHEMBL57395
ChEMBL19: CHEMBL57395
PubChem: 10331698...6 total

ref: mol2, SDF, SMILES, flexibase
2.61,7.12,-38.71,1,2,1, 237.754, 2

Similar to: 38238409, 38238410, 39046308,
29561470
 
#94

BindingDB.org: 50289751
ChEMBL12: CHEMBL57393
ChEMBL12 10uM: CHEMBL57393
ChEMBL19: CHEMBL57393
PubChem: 44300234...5 total

ref: mol2, SDF, SMILES, flexibase
1.31,10.01,-201.65,2,11,-3, 550.569, 14
mid: mol2, SDF, SMILES, flexibase
1.31,7.95,-110.66,3,11,-2, 551.577, 14
142608
 
#95

eMolecules: 1061616
Molport: MolPort-001-815-823
AKOS: AKOS002266584
Aldrich CPR: S425737|ALDRICH
ChemBridge: 5421609...26 total

ref: mol2, SDF, SMILES, flexibase
3.04,0.66,-35.2,2,2,1, 229.347, 2

Similar to: 44512272, 44512280,
29562325
 
#96

ChEMBL12: CHEMBL57477
ChEMBL19: CHEMBL57477
PubChem: 44300011
ref: mol2, SDF, SMILES, flexibase
5.42,14.59,-54.79,2,6,1, 458.534, 11
hi: mol2, SDF, SMILES, flexibase
5.42,13.49,-12.65,1,6,0, 457.526, 11
29562321
 
#97

ChEMBL12: CHEMBL57477
ChEMBL19: CHEMBL57477
PubChem: 44300011
ref: mol2, SDF, SMILES, flexibase
5.42,14.6,-53.66,2,6,1, 458.534, 11
hi: mol2, SDF, SMILES, flexibase
5.42,13.19,-11.34,1,6,0, 457.526, 11
29561409
 
#98

ChEMBL12: CHEMBL57390
ChEMBL19: CHEMBL57390
PubChem: 14809245
SureChEMBL: SCHEMBL7267592
ref: mol2, SDF, SMILES, flexibase
2.41,10.16,-52.34,2,7,1, 331.396, 2
13862911
 
#99

BindingDB.org: 3446
ChEMBL12: CHEMBL57475
ChEMBL12 10uM: CHEMBL57475
ChEMBL19: CHEMBL57475
Collaborative Drug Discovery: 1379073...7 total

ref: mol2, SDF, SMILES, flexibase
5.67,13.2,-49.13,4,8,1, 505.474, 9
43100216
 
#100

ChEMBL12: CHEMBL57386
ChEMBL19: CHEMBL57386
PubChem: 54452471, 44300968, 10651441
ref: mol2, SDF, SMILES, flexibase
6.97,16.56,-47,2,7,1, 615.816, 10
hi: mol2, SDF, SMILES, flexibase
6.97,15.74,-10.26,1,7,0, 614.808, 10

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 = 739 ) limit 0,100

Smiles were