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

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68249098
 
#1

Prous via PubChem: 722593
PubChem: 53377394
SureChEMBL: SCHEMBL3125738
ref: mol2, SDF, SMILES, flexibase
4.46,11.41,-17.43,0,7,0, 433.508, 7
lo: mol2, SDF, SMILES, flexibase
4.46,11.82,-31.69,1,7,1, 434.516, 7
68248723
 
#2

ChEMBL19: CHEMBL2333018
Prous via PubChem: 722592
PubChem: 46941177, 53235500
SureChEMBL: SCHEMBL1997226
ref: mol2, SDF, SMILES, flexibase
3.84,8.76,-14.19,1,7,0, 435.476, 7
68248204
 
#3

BindingDB.org: 50347363
ChEMBL19: CHEMBL1801085
Prous via PubChem: 720169
PubChem: 53377393
ref: mol2, SDF, SMILES, flexibase
3.67,5.79,-18.63,2,9,0, 497.914, 7
39001863
 
#4

BindingDB.org: 35939
ChEMBL12: CHEMBL575099
ChEMBL12 10uM: CHEMBL575099
ChEMBL19: CHEMBL575099
Collaborative Drug Discovery: 1405455...9 total

ref: mol2, SDF, SMILES, flexibase
4.64,10.39,-15.84,1,8,0, 458.518, 8
mid: mol2, SDF, SMILES, flexibase
4.64,10.52,-45.41,2,8,1, 459.526, 8
lo: mol2, SDF, SMILES, flexibase
4.64,10.85,-91.36,3,8,2, 460.534, 8
lo: mol2, SDF, SMILES, flexibase
4.64,10.33,-90.88,3,8,2, 460.534, 8
45285625
 
#5

BindingDB.org: 35942
ChEMBL12: CHEMBL574415
ChEMBL12 10uM: CHEMBL574415
ChEMBL19: CHEMBL574415
Collaborative Drug Discovery: 1405910...8 total

ref: mol2, SDF, SMILES, flexibase
3.57,8.24,-11.85,1,7,0, 381.432, 7
mid: mol2, SDF, SMILES, flexibase
3.57,7.83,-47.13,2,7,1, 382.44, 7
lo: mol2, SDF, SMILES, flexibase
3.57,8.22,-92.84,3,7,2, 383.448, 7
45298738
 
#6

BindingDB.org: 35952
ChEMBL12: CHEMBL578235
ChEMBL12 10uM: CHEMBL578235
ChEMBL19: CHEMBL578235
Collaborative Drug Discovery: 1406392...8 total

ref: mol2, SDF, SMILES, flexibase
3.70,6.31,-18.2,3,8,0, 447.52, 6
mid: mol2, SDF, SMILES, flexibase
3.70,5.92,-53.14,4,8,1, 448.528, 6
lo: mol2, SDF, SMILES, flexibase
3.70,6.24,-94.96,5,8,2, 449.536, 6
lo: mol2, SDF, SMILES, flexibase
3.70,6.16,-94.02,5,8,2, 449.536, 6
39001864
 
#7

BindingDB.org: 35955
ChEMBL12: CHEMBL585367
ChEMBL12 10uM: CHEMBL585367
ChEMBL19: CHEMBL585367
Collaborative Drug Discovery: 1406142...9 total

ref: mol2, SDF, SMILES, flexibase
2.63,4.06,-14.31,3,7,0, 370.434, 5
mid: mol2, SDF, SMILES, flexibase
2.37,3.63,-16.75,3,7,0, 370.434, 4
mid: mol2, SDF, SMILES, flexibase
2.37,3.23,-19.45,3,7,0, 370.434, 4
mid: mol2, SDF, SMILES, flexibase
2.63,3.67,-51.02,4,7,1, 371.442, 5
lo: mol2, SDF, SMILES, flexibase
2.63,4.05,-94.74,5,7,2, 372.45, 5
2748964
 
#8

eMolecules: 3962718
AKOS: AKOS002308041
Alinda: IVK/8198751
Innovapharm: STT-00271535
Mcule: MCULE-5746245028...19 total

ref: mol2, SDF, SMILES, flexibase
0.31,2.42,-15.43,1,5,0, 206.23, 2

Similar to: 38277028,
40937314
 
#9

BindingDB.org: 50264836
ChEMBL12: CHEMBL484055
ChEMBL12 10uM: CHEMBL484055
ChEMBL19: CHEMBL484055
Prous via PubChem: 639065...9 total

ref: mol2, SDF, SMILES, flexibase
3.85,6.96,-13.34,2,8,0, 512.895, 5
43194552
 
#10

Prous via PubChem: 475434
PubChem: 67453421, 24945573, 67453420, 24945574
SureChEMBL: SCHEMBL2565310, SCHEMBL2569018, SCHEMBL2563960, SCHEMBL15204218
ref: mol2, SDF, SMILES, flexibase
2.60,7.31,-20.48,0,9,0, 536.739, 8
mid: mol2, SDF, SMILES, flexibase
2.60,9.71,-53.9,1,9,1, 537.747, 8
lo: mol2, SDF, SMILES, flexibase
2.60,11.87,-119.87,2,9,2, 538.755, 8
lo: mol2, SDF, SMILES, flexibase
2.60,9.46,-52.88,1,9,1, 537.747, 8
43194553
 
#11

Prous via PubChem: 475434
PubChem: 24945573, 67456069, 24945574
SureChEMBL: SCHEMBL2569947, SCHEMBL2565310, SCHEMBL2569018
ref: mol2, SDF, SMILES, flexibase
2.60,7.3,-20.21,0,9,0, 536.739, 8
mid: mol2, SDF, SMILES, flexibase
2.60,9.69,-53.89,1,9,1, 537.747, 8
lo: mol2, SDF, SMILES, flexibase
2.60,11.86,-120.62,2,9,2, 538.755, 8
lo: mol2, SDF, SMILES, flexibase
2.60,9.46,-53.51,1,9,1, 537.747, 8
29128773
 
#12

BindingDB.org: 50371644
ChEMBL12: CHEMBL404484
ChEMBL12 10uM: CHEMBL404484
ChEMBL19: CHEMBL404484
Prous via PubChem: 472352...7 total

ref: mol2, SDF, SMILES, flexibase
4.65,6.51,-20.79,2,9,0, 573.355, 10
29128429
 
#13

Chembo Pharma: KB-80098
Alfa Chemistry (Depleted): ACM858412392
BindingDB.org: 50229295
ChEMBL12: CHEMBL402831
ChEMBL12 10uM: CHEMBL402831...11 total

ref: mol2, SDF, SMILES, flexibase
4.17,5.11,-15.52,2,7,0, 490.816, 6
43207238
 
#14

Molport: MolPort-021-804-941
AK Scientific: Y0287
Ark Pharm Building Blocks: AK144283
Chembo Pharma: KB-271653, KB-75871
Fragmenta: GLU008...55 total

ref: mol2, SDF, SMILES, flexibase
3.92,2.92,-11.1,4,5,0, 444.524, 5
34806477
 
#15

AK Scientific: W9480
AKOS: AKOS015851022
Angene Building Blocks: AGN-PC-0VSMAF
Anward: ANW-54164
BePharm Building Blocks: B165432...40 total

ref: mol2, SDF, SMILES, flexibase
4.03,11.17,-21.58,1,6,0, 464.444, 4
35077050
 
#16

American Custom Chemicals Corp.: API0010422
MedChem Express (Depleted): HY-14930A, HY-14930
Prous via PubChem: 434587
PubChem: 53377391, 12001014, 16128940, 24780932, 23649347, 69970642, 16096469
SureChEMBL: SCHEMBL7048752...14 total

ref: mol2, SDF, SMILES, flexibase
3.23,5.55,-19.27,2,10,0, 531.679, 11
hi: mol2, SDF, SMILES, flexibase
3.69,4.05,-64.92,1,10,-1, 530.671, 11
lo: mol2, SDF, SMILES, flexibase
3.23,7.86,-52.96,3,10,1, 532.687, 11

Similar to: 38407964, 38475364,
28822397
 
#17

BindingDB.org: 50202412
ChEMBL12: CHEMBL232943
ChEMBL12 10uM: CHEMBL232943
ChEMBL19: CHEMBL232943
Leadscope via PubChem: LS-193570...10 total

ref: mol2, SDF, SMILES, flexibase
4.14,9,-22.71,2,6,0, 486.849, 8

Similar to: 34379781, 38413922, 38460679, 38461283, 38461589, ... 7 in total.
38343006
 
#18

ChEMBL12: CHEMBL466552
ChEMBL19: CHEMBL466552
Prous via PubChem: 427856
PubChem: 69531452, 11186928, 69531230
SureChEMBL: SCHEMBL5686615...9 total

ref: mol2, SDF, SMILES, flexibase
4.78,6.69,-12.43,1,4,0, 342.416, 5
hi: mol2, SDF, SMILES, flexibase
4.78,7.43,-49.8,0,4,-1, 341.408, 5

Similar to: 40879183, 35919528,
52509463
 
#19

ChemMol: 44029099
Molport: MolPort-009-194-229
AK Scientific: X7565
Chembo Pharma: KB-81476
Excenen: EX-A441...42 total

ref: mol2, SDF, SMILES, flexibase
4.78,9.62,-15.78,3,5,0, 392.499, 4
6745792
 
#20

ChemMol: 44027465
Molport: MolPort-016-633-305
AK Scientific: X7500, SYN1121, X7372
Apexmol Building Blocks: AM81252
Ark Pharm Building Blocks: AK-41797...61 total

ref: mol2, SDF, SMILES, flexibase
3.68,9.33,-15.15,3,11,0, 470.461, 7
lo: mol2, SDF, SMILES, flexibase
3.68,9.46,-40.06,4,11,1, 471.469, 7

Similar to: 35819784,
2041302
 
#21

ChemMol: 30102482, 30103582
eMolecules: 485733
Molport: MolPort-003-927-039
TCM Database @ Taiwan: 26775, tcm03_005186
Acros Organics: 13273...437 total

ref: mol2, SDF, SMILES, flexibase
-3.09,-13.27,-11.12,6,6,0, 182.172, 5

Similar to: 12502017, 12502019, 34345336, 34345337, 34345338, ... 7 in total.
12504364
 
#22

BindingDB.org: 50148669
ChEMBL12: CHEMBL121790
ChEMBL12 10uM: CHEMBL121790
ChEMBL19: CHEMBL121790
ChemDB: 7974451...11 total

ref: mol2, SDF, SMILES, flexibase
3.40,9.66,-10.7,0,3,0, 293.345, 2

Similar to: 27181762, 34028316, 34634122, 35875770, 38525680, ... 10 in total.
6716956
 
#23

BindingDB.org: 50172340
ChEMBL12: CHEMBL424830
ChEMBL19: CHEMBL424830
Prous via PubChem: 365600
PubChem: 11267663...6 total

ref: mol2, SDF, SMILES, flexibase
3.74,1.21,-15.54,0,5,0, 335.407, 3

Similar to: 34462114,
13978214
 
#24

BindingDB.org: 50172340
ChEMBL12: CHEMBL424830
ChEMBL19: CHEMBL424830
Individual Suppliers: C1164
Prous via PubChem: 365600...7 total

ref: mol2, SDF, SMILES, flexibase
3.74,10.09,-14.89,0,5,0, 335.407, 3
lo: mol2, SDF, SMILES, flexibase
3.74,10.35,-35.91,1,5,1, 336.415, 3

Similar to: 34462114,
68197423
 
#25

Ark Pharm Building Blocks: AK157762
Bide Pharmatech BB: BD286228
Chembo Pharma: KB-310863
Key Organics Building Blocks: DS-3192
Individual Suppliers: UNNAMED00000102...9 total

ref: mol2, SDF, SMILES, flexibase
1.65,3.77,-10.71,3,4,0, 284.29, 3
19868747
 
#26

ChemMol: 97900110
eMolecules: 4704194
Molport: MolPort-002-651-947
Active BioPharma: 191
AKOS: AKOS005410426...50 total

ref: mol2, SDF, SMILES, flexibase
2.38,4.89,-8.18,1,4,0, 277.755, 1

Similar to: 25788731, 28396608, 32500347, 35527025, 35527029, ... 9 in total.
3548
 
#27

BindingDB.org: 50151346
ChEMBL12: CHEMBL181361
ChEMBL12 10uM: CHEMBL181361
ChEMBL19: CHEMBL181361
Collaborative Drug Discovery: 1383623...9 total

ref: mol2, SDF, SMILES, flexibase
2.42,-2.94,-14,2,5,0, 305.366, 2
lo: mol2, SDF, SMILES, flexibase
2.42,-3.06,-154.47,5,5,3, 308.39, 2
lo: mol2, SDF, SMILES, flexibase
2.42,-2.7,-78.59,4,5,2, 307.382, 2
lo: mol2, SDF, SMILES, flexibase
2.42,-3.21,-83.73,4,5,2, 307.382, 2
lo: mol2, SDF, SMILES, flexibase
2.42,-2.85,-42.04,3,5,1, 306.374, 2
lo: mol2, SDF, SMILES, flexibase
2.42,-3.16,-85.5,4,5,2, 307.382, 2
lo: mol2, SDF, SMILES, flexibase
2.42,-2.8,-37.1,3,5,1, 306.374, 2
lo: mol2, SDF, SMILES, flexibase
2.42,-3.3,-28.67,3,5,1, 306.374, 2
3875035
 
#28

TCM Database @ Taiwan: tcm03_005846
AK Scientific: Y0196
American Custom Chemicals Corp.: CBL0000335
BioSynth: Q-100160
Chembo Pharma: KB-02762...45 total

ref: mol2, SDF, SMILES, flexibase
1.15,2.03,-12.17,0,2,0, 177.294, 5
2557133
 
#29

TCM Database @ Taiwan: tcm03_005846, 46589
AK Scientific: Y0196
BioSynth: Q-100160
Molport BB: MolPort-003-850-350
Sigma Aldrich (Building Blocks): S4441|SIGMA...42 total

ref: mol2, SDF, SMILES, flexibase
1.15,2.03,-12.09,0,2,0, 177.294, 5
27345
 
#30

Individual Suppliers: 27345
Prous via PubChem: 312725
PubChem: 53377389
ref: mol2, SDF, SMILES, flexibase
3.34,8.72,-12.67,0,3,0, 333.428, 6
11677857
 
#31

American Custom Chemicals Corp.: API0007039
Prous via PubChem: 298144
PubChem: 49780078, 49780081, 49781158, 49781372, 49781375, 18762633, 49780079, 49780281, 49781159, 49781373, 49783341, 18762634, 49780077, 49780080, 49781157, 49781160, 49781374, 9869929
ref: mol2, SDF, SMILES, flexibase
1.38,5.52,-13.88,3,10,0, 483.96, 9
mid: mol2, SDF, SMILES, flexibase
1.38,5.96,-34.37,4,10,1, 484.968, 9
mid: mol2, SDF, SMILES, flexibase
1.38,3.59,-35.92,4,10,1, 484.968, 9

Similar to: 11677851,
8584797
 
#32

Alfa-Aesar (Depleted): J62919
BindingDB.org: 23866
ChemDB: 7599539
Prous via PubChem: 290859
PubChem: 51435905...6 total

ref: mol2, SDF, SMILES, flexibase
5.17,-0.69,-13.74,2,6,0, 382.46, 10

Similar to: 8584799, 27310364, 27310369,
56434
 
#33

ChemMol: 98000272, 44023672, 1202941
eMolecules: 475094
Scientific Exchange (make on demand): POD_02/0235
Acros Organics: 15824
AKOS: AKOS000119022...597 total

ref: mol2, SDF, SMILES, flexibase
3.37,3.86,-6.19,2,2,0, 228.291, 2
hi: mol2, SDF, SMILES, flexibase
3.37,4.62,-48.62,1,2,-1, 227.283, 2

Similar to: 4016103, 4118742, 4529554, 4887214, 39223866, ... 6 in total.
3875357
 
#34

ChemMol: 80101126, 30101023
Acros Organics: 44895
American Custom Chemicals Corp.: API0003921, API0003922
APIChem: AC-11112
Ark Pharm Building Blocks: AK-67338...179 total

ref: mol2, SDF, SMILES, flexibase
1.41,4.54,-15.88,2,5,0, 358.434, 2

Similar to: 3977919, 3977920, 3977921, 4216862, 5273641, ... 29 in total.
1895146
 
#35

BindingDB.org: 4630
ChEMBL12: CHEMBL347086
ChEMBL12 10uM: CHEMBL347086
ChEMBL19: CHEMBL347086
Collaborative Drug Discovery: 1393340...8 total

ref: mol2, SDF, SMILES, flexibase
3.64,-1.1,-10.94,2,7,0, 393.802, 7

Similar to: 34366064, 34366065, 38268758,
1420826
 
#36

ChemMol: 97900021
Molport: MolPort-000-005-902
Active BioPharma: 61
AK Scientific: X7398
AKOS: AKOS015995212...57 total

ref: mol2, SDF, SMILES, flexibase
3.18,5.85,-10.31,2,4,0, 267.284, 2
600399
 
#37

Ark Pharm Building Blocks: AK-61116
Element Store BB: b2star-168079-32-1
Toronto Research Chemicals: L469275
BindingDB.org: 50065115
ChEMBL DrugStore: CHEMBL49429...21 total

ref: mol2, SDF, SMILES, flexibase
5.51,1.8,-12.67,1,5,0, 473.935, 3

Similar to: 13780028,
3775641
 
#38

Molport: MolPort-023-220-666
Acros Organics: 34684, 21140
AK Scientific: M441, W0003
Ark Pharm Building Blocks: AK163500
Bide Pharmatech BB: BD112582...109 total

ref: mol2, SDF, SMILES, flexibase
-1.79,4.48,-23.02,4,3,1, 224.287, 0

Similar to: 5159493, 5317194, 5764920,
3779067
 
#39

ChemMol: 30100958, 30111690, 44001566, 30107169, 30101084, 44001420, 30101083
eMolecules: 6313114, 739223
Molport: MolPort-000-838-171, MolPort-001-742-620, MolPort-002-507-191
TCM Database @ Taiwan: tcm03_000865, 27636
AK Scientific: R434...275 total

ref: mol2, SDF, SMILES, flexibase
0.20,8.91,-32.71,0,5,1, 336.367, 2
68246439
 
#40

Prous via PubChem: 708138
PubChem: 52918390
SureChEMBL: SCHEMBL8512314
ref: mol2, SDF, SMILES, flexibase
4.67,10.49,-15.68,4,6,0, 386.484, 2
mid: mol2, SDF, SMILES, flexibase
4.67,10.97,-36.52,5,6,1, 387.492, 2
lo: mol2, SDF, SMILES, flexibase
4.67,11.56,-69.74,6,6,2, 388.5, 2
68246438
 
#41

Protein Databank: 1VN
Prous via PubChem: 708137
PubChem: 46898103
SureChEMBL: SCHEMBL8509104
ref: mol2, SDF, SMILES, flexibase
4.76,9.76,-15.09,4,7,0, 421.917, 2
mid: mol2, SDF, SMILES, flexibase
4.76,10.23,-36.11,5,7,1, 422.925, 2
68246437
 
#42

Protein Databank: 1VM
Prous via PubChem: 708136
PubChem: 46871716
SureChEMBL: SCHEMBL8509957
ref: mol2, SDF, SMILES, flexibase
3.94,9.21,-16.59,4,7,0, 387.472, 2
mid: mol2, SDF, SMILES, flexibase
3.94,9.69,-34.36,5,7,1, 388.48, 2
43208325
 
#43

Molport: MolPort-023-293-516
AK Scientific: X7461
Ryan Scientific: 048-04881
Ryan Scientific BB: 093-62189
Selleck Chemicals: S2719...17 total

ref: mol2, SDF, SMILES, flexibase
6.04,12.75,-23.13,3,8,0, 503.591, 6
13440961
 
#44

BindingDB.org: 50098103
ChEMBL12: CHEMBL23865
ChEMBL19: CHEMBL23865
Prous via PubChem: 673655
PubChem: 68890127...8 total

ref: mol2, SDF, SMILES, flexibase
0.92,-0.07,-10.91,2,4,0, 191.183, 2
68246050
 
#45

Prous via PubChem: 666392
PubChem: 66992284, 66992495, 66992283, 57325395, 66992338, 66992112
SureChEMBL: SCHEMBL1322991, SCHEMBL1323072, SCHEMBL1323272, SCHEMBL3468507, SCHEMBL1322089, SCHEMBL1322718, SCHEMBL1322796, SCHEMBL1322997, SCHEMBL1323253, SCHEMBL1323591, SCHEMBL1322173, SCHEMBL1322794, SCHEMBL1322962, SCHEMBL1323004, SCHEMBL1323256, SCHEMBL1323608, SCHEMBL510522, SCHEMBL1322177, SCHEMBL1322795
ref: mol2, SDF, SMILES, flexibase
3.83,7.52,-13.3,2,6,0, 358.401, 6
mid: mol2, SDF, SMILES, flexibase
3.83,7.98,-42.3,3,6,1, 359.409, 6
68199944
 
#46

Individual Suppliers: ZINC68199944
Prous via PubChem: 661830
PubChem: 52918385
SureChEMBL: SCHEMBL2228161
SynQuest BB (Depleted: 78423...7 total

ref: mol2, SDF, SMILES, flexibase
-0.44,0.78,-9.41,1,4,0, 199.25, 3
mid: mol2, SDF, SMILES, flexibase
-0.44,3.09,-46.22,2,4,1, 200.258, 3
68199948
 
#47

Individual Suppliers: ZINC68199948
Prous via PubChem: 661830
PubChem: 52918385
SureChEMBL: SCHEMBL2228161
SynQuest BB (Depleted: 78423...7 total

ref: mol2, SDF, SMILES, flexibase
-0.44,0.78,-9.41,1,4,0, 199.25, 3
mid: mol2, SDF, SMILES, flexibase
-0.44,3.09,-46.26,2,4,1, 200.258, 3
43204685
 
#48

ChEMBL DrugStore: CHEMBL3301608
Prous via PubChem: 659695
PubChem: 52918384
SureChEMBL: SCHEMBL1189985, SCHEMBL14992558, SCHEMBL14992585
ref: mol2, SDF, SMILES, flexibase
0.94,5.86,-15.48,3,11,0, 479.557, 8
mid: mol2, SDF, SMILES, flexibase
0.94,8.09,-47.62,4,11,1, 480.565, 8
38226009
 
#49

AK Scientific: X7392, SYN1190
Ark Pharm Building Blocks: AK144832
Bide Pharmatech BB: BD266350
Excenen: EX-A403
Selleck Chemicals: S1475...29 total

ref: mol2, SDF, SMILES, flexibase
1.88,0.01,-10.57,4,6,0, 431.205, 6

Similar to: 38226010, 38226567, 38239682,
58581064
 
#50

Molport: MolPort-023-293-507
AK Scientific: X7595
Selleck Chemicals: S2667
Synblock: PB33506
Tetrahedron Building Blocks: TS91387...39 total

ref: mol2, SDF, SMILES, flexibase
0.92,4.68,-15.82,2,8,0, 419.384, 3
hi: mol2, SDF, SMILES, flexibase
0.92,5.63,-58.42,1,8,-1, 418.376, 3
40848320
 
#51

Molport: MolPort-023-293-510
AK Scientific: X7601
Ark Pharm Building Blocks: AK102598
Bide Pharmatech BB: BD234137
Chembo Pharma: KB-52811...25 total

ref: mol2, SDF, SMILES, flexibase
4.68,12.79,-10.7,1,5,0, 438.474, 4

Similar to: 34444296, 34471158, 34479881, 34587823, 38428757, ... 9 in total.
43177870
 
#52

ChEMBL DrugStore: CHEMBL2104968
ChEMBL12: CHEMBL1652111
ChEMBL19: CHEMBL2104968, CHEMBL1652111
KEGG via PubChem: D09906
KEGG-D via PubChem: D09906...11 total

ref: mol2, SDF, SMILES, flexibase
3.79,8.01,-19.53,3,6,0, 413.801, 5
43196229
 
#53

Chembo Pharma: KB-74441
Ryan Scientific: 101-94012
Ryan Scientific BB: 093-62396
Selleck Chemicals: S2725
ChEMBL19: CHEMBL1983111...17 total

ref: mol2, SDF, SMILES, flexibase
2.44,10.84,-12.82,3,8,0, 474.487, 7
43196230
 
#54

Chembo Pharma: KB-74441
ChEMBL19: CHEMBL1983111
Prous via PubChem: 440948
PubChem: 49830590
ShangHai Biochempartner (Depleted): BCP0725000115...7 total

ref: mol2, SDF, SMILES, flexibase
2.44,10.85,-12.66,3,8,0, 474.487, 7
6745272
 
#55

ChemMol: 44032803
AK Scientific: SYN1169
American Custom Chemicals Corp.: HCH0035009
Angene Building Blocks: AGN-PC-0U7EL8
Apexmol Building Blocks: AM81251...75 total

ref: mol2, SDF, SMILES, flexibase
4.85,-0.55,-12.57,3,7,0, 482.821, 6

Similar to: 34608578,
28388754
 
#56

BindingDB.org: 50152738, 50370420
ChEMBL12: CHEMBL1627728
ChEMBL12 10uM: CHEMBL1627728
ChEMBL19: CHEMBL1627728
Prous via PubChem: 386227...10 total

ref: mol2, SDF, SMILES, flexibase
3.59,10.23,-11.55,0,3,0, 298.382, 2
34777163
 
#57

BindingDB.org: 50401076, 50242404
ChEMBL12: CHEMBL1162981, CHEMBL471897, CHEMBL457748
ChEMBL19: CHEMBL1162981, CHEMBL471897, CHEMBL457748
Prous via PubChem: 378334
PubChem: 11998611...17 total

ref: mol2, SDF, SMILES, flexibase
7.31,13.37,-14.8,1,5,0, 514.986, 7
13831232
 
#58

ChemMol: 97901133
Active BioPharma: 2387
Chembo Pharma: KB-69557
MedChem Express: HY-10912
Tractus: TRA0070798...18 total

ref: mol2, SDF, SMILES, flexibase
7.51,17.09,-13.12,0,5,0, 496.651, 9

Similar to: 15889372, 38802408,
43204048
 
#59

Chembo Pharma: KB-52303
MedChem Express: HY-10338
BindingDB.org: 50399540
ChEMBL DrugStore: CHEMBL1230609
ChEMBL12: CHEMBL1230609...23 total

ref: mol2, SDF, SMILES, flexibase
4.38,10,-23.65,2,10,0, 632.664, 12
mid: mol2, SDF, SMILES, flexibase
4.38,12.26,-57.4,3,10,1, 633.672, 12
13589229
 
#60

BindingDB.org: 50139114
ChEMBL12: CHEMBL155465
ChEMBL12 10uM: CHEMBL155465
ChEMBL19: CHEMBL155465
Prous via PubChem: 361898...7 total

ref: mol2, SDF, SMILES, flexibase
3.84,4.93,-13.68,2,6,0, 327.402, 5
43170971
 
#61

Prous via PubChem: 357011
PubChem: 9912111
SureChEMBL: SCHEMBL5707498
ref: mol2, SDF, SMILES, flexibase
4.25,8.4,-19.5,2,6,0, 460.64, 5
43781447
 
#62

BindingDB.org: 50116812
ChEMBL12: CHEMBL305637
ChEMBL19: CHEMBL305637
Prous via PubChem: 356988
PubChem: 10872022...5 total

ref: mol2, SDF, SMILES, flexibase
5.39,7.73,-11.91,2,6,0, 357.472, 13
36338392
 
#63

BindingDB.org: 50116813
ChEMBL12: CHEMBL80330
ChEMBL12 10uM: CHEMBL80330
ChEMBL19: CHEMBL80330
Prous via PubChem: 356987...6 total

ref: mol2, SDF, SMILES, flexibase
4.89,6.95,-11.9,2,6,0, 343.445, 12
36338391
 
#64

BindingDB.org: 50116814
ChEMBL12: CHEMBL421505
ChEMBL12 10uM: CHEMBL421505
ChEMBL19: CHEMBL421505
Prous via PubChem: 356985...6 total

ref: mol2, SDF, SMILES, flexibase
4.38,6.17,-11.97,2,6,0, 329.418, 11
13589225
 
#65

BindingDB.org: 50116815
ChEMBL12: CHEMBL78282
ChEMBL12 10uM: CHEMBL78282
ChEMBL19: CHEMBL78282
Prous via PubChem: 356984...7 total

ref: mol2, SDF, SMILES, flexibase
3.37,4.59,-13.28,2,6,0, 301.364, 9
13589224
 
#66

BindingDB.org: 50116811
ChEMBL12: CHEMBL306782
ChEMBL12 10uM: CHEMBL306782
ChEMBL19: CHEMBL306782
Prous via PubChem: 356983...7 total

ref: mol2, SDF, SMILES, flexibase
2.87,3.81,-13.23,2,6,0, 287.337, 8
13589223
 
#67

BindingDB.org: 50116810
ChEMBL12: CHEMBL76374
ChEMBL19: CHEMBL76374
Prous via PubChem: 356982
PubChem: 10880277...6 total

ref: mol2, SDF, SMILES, flexibase
2.36,3.03,-13.25,2,6,0, 273.31, 7
13589222
 
#68

BindingDB.org: 50116817
ChEMBL12: CHEMBL77121
ChEMBL19: CHEMBL77121
Prous via PubChem: 356981
PubChem: 10858185...6 total

ref: mol2, SDF, SMILES, flexibase
1.80,2.25,-13.33,2,6,0, 259.283, 6
13589221
 
#69

BindingDB.org: 50116816
ChEMBL12: CHEMBL79227
ChEMBL19: CHEMBL79227
Prous via PubChem: 356980
PubChem: 11128562...5 total

ref: mol2, SDF, SMILES, flexibase
1.30,1.46,-13.58,2,6,0, 245.256, 5
13589220
 
#70

BindingDB.org: 50116819
ChEMBL12: CHEMBL311899
ChEMBL19: CHEMBL311899
Prous via PubChem: 356979
PubChem: 9813380...6 total

ref: mol2, SDF, SMILES, flexibase
0.93,0.55,-13.71,2,6,0, 231.229, 4
36338393
 
#71

BindingDB.org: 50116818
ChEMBL12: CHEMBL420395
ChEMBL12 10uM: CHEMBL420395
ChEMBL19: CHEMBL420395
Prous via PubChem: 356978...6 total

ref: mol2, SDF, SMILES, flexibase
3.88,5.39,-11.69,2,6,0, 315.391, 10
3818814
 
#72

BindingDB.org: 50118573
ChEMBL12: CHEMBL435988
ChEMBL12 10uM: CHEMBL435988
ChEMBL19: CHEMBL435988
Prous via PubChem: 351701...6 total

ref: mol2, SDF, SMILES, flexibase
4.76,-3.69,-11.91,2,6,0, 419.543, 7

Similar to: 3982040,
3819454
 
#73

ChEMBL DrugStore: CHEMBL124363
ChEMBL12: CHEMBL124363
ChEMBL19: CHEMBL124363
Prous via PubChem: 351007
PubChem: 3011108...13 total

ref: mol2, SDF, SMILES, flexibase
-0.31,-2.63,-16.46,2,6,0, 248.238, 2

Similar to: 6521121, 6521126,
3991718
 
#74

BindingDB.org: 10020
ChEMBL12: CHEMBL108483
ChEMBL12 10uM: CHEMBL108483
ChEMBL19: CHEMBL108483
ChemDB: 7974446...10 total

ref: mol2, SDF, SMILES, flexibase
1.87,-1.92,-29.59,2,9,0, 449.29, 6
13974368
 
#75

ChEMBL12: CHEMBL599670
ChEMBL19: CHEMBL599670
ChemDB: 7234468
Prous via PubChem: 329409
PubChem: 5250200...7 total

ref: mol2, SDF, SMILES, flexibase
2.65,6.44,-21.81,2,7,0, 420.531, 4

Similar to: 38448290, 3991690,
13974369
 
#76

ChEMBL12: CHEMBL599670
ChEMBL19: CHEMBL599670
ChemDB: 7234468
Prous via PubChem: 329409
PubChem: 5250200...7 total

ref: mol2, SDF, SMILES, flexibase
2.65,5.59,-20.86,2,7,0, 420.531, 4

Similar to: 38448290, 3991690,
13974370
 
#77

ChEMBL12: CHEMBL599670
ChEMBL19: CHEMBL599670
ChemDB: 7234468
Prous via PubChem: 329409
PubChem: 5250200...7 total

ref: mol2, SDF, SMILES, flexibase
2.65,6.18,-20.37,2,7,0, 420.531, 4

Similar to: 38448290, 3991690,
13974371
 
#78

ChEMBL12: CHEMBL599670
ChEMBL19: CHEMBL599670
ChemDB: 7234468
Prous via PubChem: 329409
PubChem: 5250200...7 total

ref: mol2, SDF, SMILES, flexibase
2.65,5.91,-18.65,2,7,0, 420.531, 4

Similar to: 3991690,
13488120
 
#79

BindingDB.org: 50200941
ChEMBL12: CHEMBL425287
ChEMBL12 10uM: CHEMBL425287
ChEMBL19: CHEMBL425287
Leadscope via PubChem: LS-193106...10 total

ref: mol2, SDF, SMILES, flexibase
2.95,2.89,-19.94,4,8,0, 458.602, 5

Similar to: 38802777, 38802779, 38802780, 38802781, ... 4 in total.
3975451
 
#80

BindingDB.org: 50200936, 13426
ChEMBL12: CHEMBL218382
ChEMBL12 10uM: CHEMBL218382
ChEMBL19: CHEMBL218382
DrugBank-experimental: DB08416...19 total

ref: mol2, SDF, SMILES, flexibase
1.89,-11.16,-22.1,4,9,0, 460.574, 5

Similar to: 14952548, 14952552, 14952557, 14952561, 34013195, ... 12 in total.
3964922
 
#81

Prous via PubChem: 312935
PubChem: 52918368
ref: mol2, SDF, SMILES, flexibase
2.65,-6.97,-19.75,3,7,0, 434.558, 6
3964919
 
#82

Prous via PubChem: 312932
PubChem: 52918367
ref: mol2, SDF, SMILES, flexibase
3.31,-5.66,-20.77,2,6,0, 430.57, 3
3964918
 
#83

Prous via PubChem: 312931
PubChem: 9824729
ref: mol2, SDF, SMILES, flexibase
4.06,-6.28,-17.3,3,6,0, 444.597, 4

Similar to: 38398922, 38398923, 38398924, 38398925, 38400897, ... 40 in total.
28469068
 
#84

BindingDB.org: 50380217
ChEMBL12: CHEMBL364745
ChEMBL19: CHEMBL364745
Prous via PubChem: 307076
PubChem: 9847757...5 total

ref: mol2, SDF, SMILES, flexibase
3.55,6.51,-17,2,5,0, 475.348, 2
28464529
 
#85

BindingDB.org: 50380216
ChEMBL12: CHEMBL364332
ChEMBL19: CHEMBL364332
Prous via PubChem: 307075
PubChem: 10113372...5 total

ref: mol2, SDF, SMILES, flexibase
3.28,6.05,-17.65,2,5,0, 428.348, 2

Similar to: 34630675, 38216456,
22067501
 
#86

ChemMol: 97901078, 44028958, 30113395
Active BioPharma: 2251
AK Scientific: W5489
AKOS: AKOS015919490
Anward: ANW-48293...47 total

ref: mol2, SDF, SMILES, flexibase
4.31,10.31,-16.66,2,9,0, 513.598, 10

Similar to: 34026093, 3935866,
1550480
 
#87

BindingDB.org: 50097934
ChEMBL12: CHEMBL84380
ChEMBL12 10uM: CHEMBL84380
ChEMBL19: CHEMBL84380
Prous via PubChem: 302717...6 total

ref: mol2, SDF, SMILES, flexibase
4.24,5.82,-16.09,2,5,0, 313.419, 10

Similar to: 1550481, 43278803,
1550482
 
#88

BindingDB.org: 50097931
ChEMBL12: CHEMBL315712
ChEMBL12 10uM: CHEMBL315712
ChEMBL19: CHEMBL315712
Prous via PubChem: 302716...6 total

ref: mol2, SDF, SMILES, flexibase
3.74,5.03,-16.3,2,5,0, 299.392, 9

Similar to: 43278803, 1550481,
1550481
 
#89

BindingDB.org: 50097930
ChEMBL12: CHEMBL82860
ChEMBL12 10uM: CHEMBL82860
ChEMBL19: CHEMBL82860
Prous via PubChem: 302715...6 total

ref: mol2, SDF, SMILES, flexibase
3.23,-4.23,-16.26,2,5,0, 285.365, 8

Similar to: 1550482, 43278803, 1550480,
12484965
 
#90

ChemMol: 44002333
Boerchem Pharmatech BB: BC204153
Bosche Scientific: H0014
EndoTherm: EN75
FineTech: FT-0602913...77 total

ref: mol2, SDF, SMILES, flexibase
6.76,10.23,-3.75,2,2,0, 400.647, 6

Similar to: 38791795, 3776232, 3790758, 3790762, 3799897, ... 10 in total.
3982040
 
#91

BindingDB.org: 50135162
ChEMBL12: CHEMBL147705
ChEMBL12 10uM: CHEMBL147705
ChEMBL19: CHEMBL147705
Prous via PubChem: 282157...6 total

ref: mol2, SDF, SMILES, flexibase
3.76,-4.96,-11.94,2,6,0, 375.446, 3

Similar to: 13491332, 36338394, 3818814,
1547121
 
#92

BindingDB.org: 50118551
ChEMBL12: CHEMBL137392
ChEMBL12 10uM: CHEMBL137392
ChEMBL19: CHEMBL137392
Prous via PubChem: 282156...6 total

ref: mol2, SDF, SMILES, flexibase
2.56,-3.86,-12.73,2,6,0, 297.332, 3
3982039
 
#93

BindingDB.org: 50118560
ChEMBL12: CHEMBL262050
ChEMBL12 10uM: CHEMBL262050
ChEMBL19: CHEMBL262050
Prous via PubChem: 282155...6 total

ref: mol2, SDF, SMILES, flexibase
4.40,-5.99,-12.43,2,5,0, 391.514, 3
26953385
 
#94

BindingDB.org: 50079570
Prous via PubChem: 279514
PubChem: 18756063, 59119226, 9863880
ref: mol2, SDF, SMILES, flexibase
2.99,3.15,-15.48,3,6,0, 364.467, 2

Similar to: 34339269,
26953376
 
#95

BindingDB.org: 50079570
Prous via PubChem: 279514
PubChem: 18756063, 59119226, 9863880
ref: mol2, SDF, SMILES, flexibase
2.99,3.13,-15.58,3,6,0, 364.467, 2

Similar to: 34339269, 34444304, 34444306, 34444310, ... 4 in total.
13533354
 
#96

BindingDB.org: 50079570, 50369434
ChEMBL12: CHEMBL1627551
ChEMBL12 10uM: CHEMBL1627551
ChEMBL19: CHEMBL1627551
Prous via PubChem: 279514...10 total

ref: mol2, SDF, SMILES, flexibase
2.99,3.22,-15.11,3,6,0, 364.467, 2

Similar to: 34339269,
26953372
 
#97

BindingDB.org: 50079570
Prous via PubChem: 279514
PubChem: 9863880
ref: mol2, SDF, SMILES, flexibase
2.99,2.93,-16.79,3,6,0, 364.467, 2

Similar to: 34339269,
3940830
 
#98

BindingDB.org: 50369432, 50078078
ChEMBL12: CHEMBL1627465
ChEMBL12 10uM: CHEMBL1627465
ChEMBL19: CHEMBL1627465
Prous via PubChem: 268002...8 total

ref: mol2, SDF, SMILES, flexibase
6.31,-5.05,-12.22,3,5,0, 497.701, 5

Similar to: 3940832, 26379240, 26379243, 26379244, 26384203, ... 12 in total.
4392061
 
#99

BindingDB.org: 50171450
ChEMBL12: CHEMBL372231
ChEMBL12 10uM: CHEMBL372231
ChEMBL19: CHEMBL372231
Prous via PubChem: 265414...10 total

ref: mol2, SDF, SMILES, flexibase
2.33,-4.38,-18.81,2,6,0, 379.478, 3

Similar to: 34232392, 34232394, 34232395, 34576071, 34576072, ... 22 in total.
1903170
 
#100

ChEMBL12: CHEMBL275331
ChEMBL19: CHEMBL275331
Prous via PubChem: 262976
PubChem: 10333280
ref: mol2, SDF, SMILES, flexibase
1.56,-3.68,-22.7,2,6,0, 269.278, 2

Old detail retrieval took 3 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 = 624 ) limit 0,100

Smiles were