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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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22010649
 
#1

ChemMol: 44002066
Molport: MolPort-005-933-338
AK Scientific: W6096
AKOS: AKOS005146046
Anward: ANW-48396...79 total

ref: mol2, SDF, SMILES, flexibase
3.19,6.33,-22.79,4,5,0, 349.434, 7
mid: mol2, SDF, SMILES, flexibase
3.19,7.75,-66.77,5,5,1, 350.442, 7
hi: mol2, SDF, SMILES, flexibase
3.19,7.58,-62.39,3,5,-1, 348.426, 7

Similar to: 34949711, 36478869,
43202141
 
#2

Excenen: EX-A332
BindingDB.org: 50398607
ChEMBL DrugStore: CHEMBL2103884
ChEMBL19: CHEMBL2103884
Individual Suppliers: UNNAMED00000338...10 total

ref: mol2, SDF, SMILES, flexibase
-0.59,3.85,-14.84,3,11,0, 532.619, 14
95627913
 
#3

KEGG via PubChem: D10315
KEGG-D via PubChem: D10315
ref: mol2, SDF, SMILES, flexibase
3.03,12.55,-16.72,2,8,0, 414.469, 7
35921352
 
#4

ChEMBL DrugStore: CHEMBL2105761
ChEMBL19: CHEMBL2105761
Individual Suppliers: C1419
KEGG via PubChem: D10314
KEGG-D via PubChem: D10314...11 total

ref: mol2, SDF, SMILES, flexibase
6.26,14.05,-9.58,0,4,0, 461.396, 4
mid: mol2, SDF, SMILES, flexibase
6.26,16.13,-60.08,1,4,1, 462.404, 4

Similar to: 35878976, 35878977, 35880986, 35901148, 35901149, ... 8 in total.
68197809
 
#5

AK Scientific: Y0303
BindingDB.org: 50342885
ChEMBL DrugStore: CHEMBL1770248
ChEMBL12: CHEMBL1770248
ChEMBL12 10uM: CHEMBL1770248...16 total

ref: mol2, SDF, SMILES, flexibase
2.35,-1.04,-11.37,4,7,0, 436.888, 6
73069247
 
#6

Molport: MolPort-023-219-125
AK Scientific: Y0439, SYN1117
Apexmol Building Blocks: AM81232
Beijing Acemol Technology: AMMD00005
Chembo Pharma: KB-74852...42 total

ref: mol2, SDF, SMILES, flexibase
-0.24,4.92,-35.29,1,9,0, 371.426, 5
13648755
 
#7

ChemMol: 30112395, 44014784
Molport: MolPort-021-783-241
AK Scientific: X1043, Z6172
American Custom Chemicals Corp.: API0007051
Apexmol Building Blocks: AM20090693...98 total

ref: mol2, SDF, SMILES, flexibase
0.84,2.91,-12.9,3,5,0, 315.417, 2

Similar to: 38207760, 38239351, 3964523,
35328014
 
#8

Molport: MolPort-021-804-988
AK Scientific: SYN1171, X7513
Chembo Pharma: KB-79777
Excenen: EX-A066
MedChem Express: HY-10997A...40 total

ref: mol2, SDF, SMILES, flexibase
3.51,11.6,-12.09,2,8,0, 440.507, 5
14208575
 
#9

ChEMBL DrugStore: CHEMBL3039516
Individual Suppliers: UNNAMED00000660
KEGG via PubChem: D10222
KEGG-D via PubChem: D10222
MedChem Express (Depleted): HY-13538...9 total

ref: mol2, SDF, SMILES, flexibase
6.61,11.66,-25.59,3,8,0, 527.653, 19

Similar to: 35801581, 35846511, 35874219, 35878822, 35900711, ... 7 in total.
35793636
 
#10

Molport: MolPort-023-293-521
Ark Pharm Building Blocks: AK139134
Selleck Chemicals: S1174
Toronto Research Chemicals: O703500
Bide Pharmatech BB (Depleted): BD229246...18 total

ref: mol2, SDF, SMILES, flexibase
2.93,6.29,-13.9,2,6,0, 389.333, 6

Similar to: 35816471, 35793633,
34806477
 
#11

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
8214615
 
#12

Chembo Pharma: KB-242647
ChEMBL DrugStore: CHEMBL1393904
ChEMBL12: CHEMBL1393904
ChEMBL19: CHEMBL1393904, CHEMBL2107233
ChemDB: 4987736...18 total

ref: mol2, SDF, SMILES, flexibase
2.42,15.64,-27.12,0,1,1, 290.515, 13
8214485
 
#13

Apollo Scientific: PC4506
Chembo Pharma: KB-09714
Matrix Scientific: 004427
Molport BB: MolPort-001-775-607
Tetrahedron Building Blocks: TS12746...38 total

ref: mol2, SDF, SMILES, flexibase
2.45,5.65,-3.2,0,0,0, 170.027, 2

Similar to: 8214651, 60255944,
38897728
 
#14

Molport BB: MolPort-035-942-292
BindingDB.org: 50381554
ChEMBL19: CHEMBL2018096
KEGG via PubChem: D10196, D10200
KEGG-D via PubChem: D10196...16 total

ref: mol2, SDF, SMILES, flexibase
2.86,1.17,-11.77,4,5,0, 404.459, 4
3921872
 
#15

ChemMol: 30111606, 97900692, 30113627
Active BioPharma: 1479
AK Scientific: O763
APIChem: AC-8064, AC-4696
BioSynth: Q-200778...99 total

ref: mol2, SDF, SMILES, flexibase
4.59,7.65,-4.99,3,3,0, 412.614, 5

Similar to: 3936584, 3939042, 4212295, 4654793, 5734624, ... 31 in total.
35930124
 
#16

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 11609617...7 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.67,-5.05,0,2,0, 330.321, 5

Similar to: 11616677, 11616678, 11616679, 11616680, 30690591, ... 10 in total.
35930126
 
#17

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 11609617...6 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.69,-4.55,0,2,0, 330.321, 5

Similar to: 11616677, 11616678, 11616679, 11616680, 30690591, ... 10 in total.
35930128
 
#18

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 11609617...11 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.7,-4.58,0,2,0, 330.321, 5

Similar to: 11616677, 11616678, 11616679, 11616680, 30690591, ... 10 in total.
35930130
 
#19

Toronto Research Chemicals: P755890
Alfa Chemistry (Depleted): ACM223419203
KEGG via PubChem: D10197
KEGG-D via PubChem: D10197
PubChem: 15515190...7 total

ref: mol2, SDF, SMILES, flexibase
5.15,11.67,-5.05,0,2,0, 330.321, 5
49036447
 
#20

Molport: MolPort-023-219-189
Ark Pharm Building Blocks: AK110529
BePharm Building Blocks: B226485
Chembo Pharma: KB-78902, KB-62827
Excenen: EX-A211...31 total

ref: mol2, SDF, SMILES, flexibase
3.44,9.97,-19.98,0,8,0, 450.93, 3
49087932
 
#21

Molport BB: MolPort-035-942-869
BindingDB.org: 50315426
ChEMBL12: CHEMBL1093423
ChEMBL12 10uM: CHEMBL1093423
ChEMBL19: CHEMBL1093423...11 total

ref: mol2, SDF, SMILES, flexibase
2.68,2.55,-11.17,4,6,0, 434.554, 7
3927450
 
#22

Fragmenta: IMI030
Molport BB: MolPort-038-387-089
Individual Suppliers: C6001
KEGG via PubChem: D10194
KEGG-D via PubChem: D10194...15 total

ref: mol2, SDF, SMILES, flexibase
2.79,10.12,-12.35,0,6,0, 439.313, 5

Similar to: 13860482,
53084692
 
#23

ChemMol: 44007809
AK Scientific: 0395AB, 6135AA
Anward: ANW-58665, ANW-58666
Ark Pharm Building Blocks: AK-77847
BePharm Building Blocks: B224314...64 total

ref: mol2, SDF, SMILES, flexibase
2.91,4.1,-11.5,3,4,0, 302.349, 7

Similar to: 3951259, 26506755, 6837,
1489430
 
#24

ChemMol: 44027690, 30117329
AK Scientific: SYN1013, X4932
APIChem: AC-24702
Ark Pharm Building Blocks: AK-41796
Bide Pharmatech BB: BD208778...63 total

ref: mol2, SDF, SMILES, flexibase
4.19,0.06,-12.38,2,9,0, 454.87, 6
lo: mol2, SDF, SMILES, flexibase
4.19,0.16,-38.89,3,9,1, 455.878, 6

Similar to: 38452682,
16052714
 
#25

ChemMol: 97901408, 44015070, 97900241
Active BioPharma: 391, 2751
AK Scientific: X7409, Y1894, SYN1041
Anward: ANW-59256
Ark Pharm Building Blocks: AK-40872...82 total

ref: mol2, SDF, SMILES, flexibase
2.44,5.07,-19.39,1,10,0, 513.649, 5
mid: mol2, SDF, SMILES, flexibase
2.44,7.29,-60.13,2,10,1, 514.657, 5

Similar to: 34621378, 34638301, 35819470, 35821134, 35874009, ... 7 in total.
53294258
 
#26

Chembo Pharma: KB-80361
BindingDB.org: 50322423
ChEMBL12: CHEMBL1171829, CHEMBL1169880, CHEMBL1171649
ChEMBL12 10uM: CHEMBL1171649
ChEMBL19: CHEMBL1171649...14 total

ref: mol2, SDF, SMILES, flexibase
3.28,7.88,-18.77,0,7,0, 543.461, 7
34608502
 
#27

Chembo Pharma: KB-81385
Vesino Industrial Co Ltd: VA12030
BindingDB.org: 50267614
ChEMBL DrugStore: CHEMBL1187833
ChEMBL12: CHEMBL1187833...35 total

ref: mol2, SDF, SMILES, flexibase
0.54,14.32,-36.04,1,3,1, 428.596, 8

Similar to: 34632596, 35862514, 35923455, 38229276, 38276251, ... 8 in total.
43100709
 
#28

Chembo Pharma: KB-52302
Excenen: EX-A022
ChEBI: CHEBI:75998, CHEBI:75991
ChEMBL DrugStore: CHEMBL2103875
ChEMBL19: CHEMBL2103875...41 total

ref: mol2, SDF, SMILES, flexibase
4.12,12.09,-13.41,2,9,0, 615.403, 5
13986943
 
#29

AK Scientific: 3711AC
Anward: ANW-64921
Ark Pharm Building Blocks: AK103300
BePharm Building Blocks: B234839
MedChem Express: HY-10995...18 total

ref: mol2, SDF, SMILES, flexibase
2.36,3.09,-18.97,2,8,0, 406.508, 3

Similar to: 38411496, 38411832, 38413033, 38413820, 38459750, ... 9 in total.
3810825
 
#30

American Custom Chemicals Corp.: HCH0136370
Ryan Scientific: 048-04864
Ryan Scientific BB: 093-62172
Sigma Aldrich (Building Blocks): PZ0035|SIGMA
ChEMBL DrugStore: CHEMBL288149...17 total

ref: mol2, SDF, SMILES, flexibase
1.47,-3.09,-20.68,1,6,0, 353.419, 4

Similar to: 3940673, 3954890, 3963810, 3963811, 5929291, ... 9 in total.
1908550
 
#31

Molport: MolPort-021-805-026
AK Scientific: X7538
Chembo Pharma: KB-63856, KB-26636
MedChem Express: HY-10194
Ryan Scientific: 048-04769...26 total

ref: mol2, SDF, SMILES, flexibase
-2.01,8.59,-30.68,0,7,1, 363.397, 5
ref: mol2, SDF, SMILES, flexibase
-2.01,8.42,-30.8,0,7,1, 363.397, 5
3943521
 
#32

ChemMol: 44028955
Molport: MolPort-021-805-011
AK Scientific: W6233
AKOS: AKOS015919494
Anward: ANW-48289...38 total

ref: mol2, SDF, SMILES, flexibase
1.09,5.49,-16.29,2,5,0, 307.353, 2
mid: mol2, SDF, SMILES, flexibase
1.09,6,-45.13,3,5,1, 308.361, 2

Similar to: 3322,
6745272
 
#33

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,
38945666
 
#34

ChEMBL DrugStore: CHEMBL2105745
ChEMBL19: CHEMBL2105745
DrugBank-approved: DB08909
Individual Suppliers: UNNAMED00000719, DB08909
KEGG via PubChem: D10127...9 total

ref: mol2, SDF, SMILES, flexibase
6.74,22.23,-16.13,0,6,0, 530.661, 20
43130413
 
#35

Molport: MolPort-023-219-161
Chembo Pharma: KB-124129, KB-146001
Excenen: EX-A250
Molport BB: MolPort-023-219-161
Ryan Scientific: 048-05026...24 total

ref: mol2, SDF, SMILES, flexibase
3.64,5.67,-13.37,3,7,0, 364.405, 3
6718442
 
#36

AK Scientific: Y0281
American Custom Chemicals Corp.: API0013705
Chembo Pharma: KB-81176
BindingDB.org: 50435990
ChEMBL DrugStore: CHEMBL2105738...22 total

ref: mol2, SDF, SMILES, flexibase
5.24,-0.02,-8.72,1,3,0, 388.555, 1
68202099
 
#37

Molport: MolPort-009-194-121, MolPort-009-194-128
AK Scientific: X7564
Capot Chemical: 22446
Chembo Pharma: KB-78110
Excenen: EX-A409...41 total

ref: mol2, SDF, SMILES, flexibase
5.89,11.4,-10.59,1,6,0, 485.506, 6
mid: mol2, SDF, SMILES, flexibase
5.89,11.72,-38.1,2,6,1, 486.514, 6
84727380
 
#38

BindingDB.org: 50384820
ChEMBL DrugStore: CHEMBL2037511
ChEMBL19: CHEMBL2105736, CHEMBL2037511
KEGG via PubChem: D10118, D10117
KEGG-D via PubChem: D10117...13 total

ref: mol2, SDF, SMILES, flexibase
2.38,10.37,-13.61,1,8,0, 518.658, 6
lo: mol2, SDF, SMILES, flexibase
2.38,10.76,-42.38,2,8,1, 519.666, 6
58581064
 
#39

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
43763856
 
#40

Chembo Pharma: KB-80820
Toronto Research Chemicals: M202595
ChEMBL DrugStore: CHEMBL2103881
ChEMBL19: CHEMBL2105753, CHEMBL2103881
KEGG via PubChem: D10112...16 total

ref: mol2, SDF, SMILES, flexibase
2.96,4.51,-0.35,1,1,0, 167.296, 1
68204830
 
#41

Excenen: EX-A410
BindingDB.org: 50387084
ChEMBL DrugStore: CHEMBL2023898
ChEMBL19: CHEMBL2023898, CHEMBL2303621
Individual Suppliers: UNNAMED00000166...14 total

ref: mol2, SDF, SMILES, flexibase
7.77,11.95,-24.08,4,14,0, 738.89, 13
lo: mol2, SDF, SMILES, flexibase
7.77,12.38,-49.7,5,14,1, 739.898, 13
lo: mol2, SDF, SMILES, flexibase
7.77,12.83,-81.8,6,14,2, 740.906, 13
43024000
 
#42

AK Scientific: X7569
MedChem Express: HY-10498
Selleck Chemicals: S2195
ChEMBL DrugStore: CHEMBL552212
ChEMBL12: CHEMBL552212...26 total

ref: mol2, SDF, SMILES, flexibase
4.19,8.62,-12.65,3,8,0, 434.544, 9
mid: mol2, SDF, SMILES, flexibase
4.19,9,-36.4,4,8,1, 435.552, 9
lo: mol2, SDF, SMILES, flexibase
4.19,9.47,-88.21,5,8,2, 436.56, 9
3979756
 
#43

ChEMBL DrugStore: CHEMBL2028665
ChEMBL19: CHEMBL2028665
IUPHAR Database: 4588
KEGG via PubChem: D10055
KEGG-D via PubChem: D10055...15 total

ref: mol2, SDF, SMILES, flexibase
2.73,-5.48,-15.76,3,11,0, 522.595, 12
13914293
 
#44

ChemMol: 97901352
Molport: MolPort-021-804-945
Active BioPharma: 2669
AK Scientific: X7552
BOC Sciences BB: 238750-77-1...29 total

ref: mol2, SDF, SMILES, flexibase
2.43,6.52,-17.31,4,8,0, 406.479, 10
hi: mol2, SDF, SMILES, flexibase
2.43,7.75,-54.64,3,8,-1, 405.471, 10

Similar to: 44699816, 44699818,
31773258
 
#45

ChemMol: 44014774
AK Scientific: X2640, SYN1016
Angene Building Blocks: AGN-PC-0SWXVR
Anward: ANW-45526
Apexmol Building Blocks: AM808016...55 total

ref: mol2, SDF, SMILES, flexibase
3.42,6.81,-25.34,3,7,0, 457.687, 6
lo: mol2, SDF, SMILES, flexibase
3.42,7.25,-59.59,4,7,1, 458.695, 6

Similar to: 34444616, 34470919, 34534646, 34587830, 38412841, ... 9 in total.
34007762
 
#46

American Custom Chemicals Corp.: API0008158
BindingDB.org: 29490
ChEMBL DrugStore: CHEMBL482950
ChEMBL12: CHEMBL482950
ChEMBL12 10uM: CHEMBL482950...13 total

ref: mol2, SDF, SMILES, flexibase
2.83,9.42,-9,1,7,0, 340.431, 5

Similar to: 40914223, 40938272,
34005963
 
#47

ChEMBL DrugStore: CHEMBL2105683
ChEMBL19: CHEMBL2105683
KEGG via PubChem: D10017
KEGG-D via PubChem: D10017
PubChem: 9880888...7 total

ref: mol2, SDF, SMILES, flexibase
2.75,6.46,-21.13,0,5,0, 336.409, 7
3994231
 
#48

BindingDB.org: 50409115
ChEMBL DrugStore: CHEMBL146032
ChEMBL12: CHEMBL146032
ChEMBL19: CHEMBL146032
KEGG via PubChem: D10016...18 total

ref: mol2, SDF, SMILES, flexibase
5.99,3.68,-14.24,1,3,0, 508.527, 4

Similar to: 34026402, 34026403, 34026404, 38455575, 38455576, ... 18 in total.
37866151
 
#49

ChemMol: 97900988
eMolecules: 1986394
Molport: MolPort-002-739-496
Active BioPharma: 2090
Ark Pharm Building Blocks: AK130810...31 total

ref: mol2, SDF, SMILES, flexibase
3.47,10.69,-11.53,1,5,0, 389.842, 5

Similar to: 34340191,
34046732
 
#50

ChEMBL DrugStore: CHEMBL2107341
ChEMBL19: CHEMBL2107341
KEGG via PubChem: D10008
KEGG-D via PubChem: D10008
PubChem: 9954033...8 total

ref: mol2, SDF, SMILES, flexibase
5.20,12.2,-10.29,1,3,0, 422.952, 11

Similar to: 38215194, 38456857, 38469428,
3990451
 
#51

Cayman Chemical: 10010411
Tractus: TRA0063260
ChEMBL DrugStore: CHEMBL238804
ChEMBL12: CHEMBL238804
ChEMBL19: CHEMBL238804...18 total

ref: mol2, SDF, SMILES, flexibase
3.48,-4.01,-21.95,1,8,0, 496.633, 12
40899447
 
#52

ChemMol: 97300794
eMolecules: 32176457
AK Scientific: X4669
Anward: ANW-60962
Ark Pharm Building Blocks: AK-77261...49 total

ref: mol2, SDF, SMILES, flexibase
3.56,7.07,-22.4,1,5,0, 421.305, 4
40863182
 
#53

MedChem Express: HY-10857
Alfa Chemistry (Depleted): ACM442908103
BindingDB.org: 50254013
ChEMBL DrugStore: CHEMBL447664
ChEMBL12: CHEMBL461006...23 total

ref: mol2, SDF, SMILES, flexibase
1.82,5.59,-11.75,4,8,0, 321.344, 3

Similar to: 34042602, 34042813, 34043453, 34231859, 38441328, ... 8 in total.
68199989
 
#54

KEGG via PubChem: D09986
KEGG-D via PubChem: D09986
PubChem: 66798946, 44129666, 56842069
ref: mol2, SDF, SMILES, flexibase
7.79,17.11,-13.25,1,5,0, 572.627, 9
mid: mol2, SDF, SMILES, flexibase
7.79,18.97,-43.14,2,5,1, 573.635, 9
3843198
 
#55

ChemMol: 97800652
Aldrich CPR: S451738|ALDRICH
BePharm Building Blocks: B7900
BioSynth: Q-200165
Capot Chemical: 14176...30 total

ref: mol2, SDF, SMILES, flexibase
-0.94,0.51,-17.86,1,11,0, 370.314, 8

Similar to: 4011869, 4011870, 4011871, 4367688, 4367689, ... 39 in total.
35826342
 
#56

Toronto Research Chemicals: T528750, T528752
Alfa Chemistry (Depleted): ACM903565833
BindingDB.org: 50396779
ChEMBL DrugStore: CHEMBL2110731
ChEMBL19: CHEMBL2105711...15 total

ref: mol2, SDF, SMILES, flexibase
2.27,1.15,-12.39,4,6,0, 386.444, 4

Similar to: 35826775, 35826776, 35849735, 35849736, 35860090, ... 43 in total.
35920376
 
#57

American Custom Chemicals Corp.: CHM0292929
Chembo Pharma: KB-74938
Alfa Chemistry (Depleted): ACM887936687
BindingDB.org: 50319423
ChEMBL DrugStore: CHEMBL1084617...27 total

ref: mol2, SDF, SMILES, flexibase
2.84,5.88,-19.7,1,8,0, 436.512, 8
mid: mol2, SDF, SMILES, flexibase
2.84,8.15,-53.63,2,8,1, 437.52, 8

Similar to: 38253801, 34630485, 35827483,
3966328
 
#58

ChEMBL DrugStore: CHEMBL2105694
ChEMBL19: CHEMBL2105694
KEGG via PubChem: D09972
KEGG-D via PubChem: D09972
PubChem: 11387709...19 total

ref: mol2, SDF, SMILES, flexibase
5.16,3.43,-18.73,0,6,0, 505.655, 7

Similar to: 38456085, 38456086, 38456087, 38456088, ... 5 in total.
3818808
 
#59

ChemMol: 97900181, 44023343, 97300318, 30117069, 97301035, 30113548
Molport: MolPort-023-293-518
Acorn PharmaTech: ACN-S001936
Active BioPharma: 290
AK Scientific: X7518...98 total

ref: mol2, SDF, SMILES, flexibase
0.45,9.01,-25.29,1,7,0, 312.377, 3
mid: mol2, SDF, SMILES, flexibase
-0.01,6.74,-49.17,1,7,1, 313.385, 3
lo: mol2, SDF, SMILES, flexibase
0.45,9.48,-43.37,2,7,1, 313.385, 3

Similar to: 3965914, 3965915, 33977865, 34005938, 34028563, ... 21 in total.
68204862
 
#60

ChEMBL DrugStore: CHEMBL2105692
ChEMBL19: CHEMBL2105692
KEGG via PubChem: D09969
KEGG-D via PubChem: D09969
SureChEMBL: SCHEMBL13399045...5 total

ref: mol2, SDF, SMILES, flexibase
3.33,11.96,-20.28,0,9,0, 520.611, 12
36486826
 
#61

ChEMBL DrugStore: CHEMBL2105710
ChEMBL19: CHEMBL2105710
KEGG via PubChem: D09963
KEGG-D via PubChem: D09963
PubChem: 68282925...11 total

ref: mol2, SDF, SMILES, flexibase
5.21,12.48,-16.97,1,6,0, 473.635, 13
43207851
 
#62

ChemMol: 30116790, 44035200, 97300878
Molport: MolPort-020-006-045
AK Scientific: W9658
American Custom Chemicals Corp.: KIN0000439
APIChem: AC-24280...88 total

ref: mol2, SDF, SMILES, flexibase
1.83,9.25,-17.45,1,6,0, 306.373, 4
1554274
 
#63

ChemMol: 44009321
Molport: MolPort-035-395-271, MolPort-006-170-051
AK Scientific: W9902
AKOS: AKOS015901680
BioSynth: W-202888...71 total

ref: mol2, SDF, SMILES, flexibase
5.46,3.57,-12.57,2,6,0, 366.428, 5

Similar to: 1554278, 16291699, 33814580, 34636844, 35834096, ... 6 in total.
13982238
 
#64

ChEMBL DrugStore: CHEMBL2107366
ChEMBL19: CHEMBL2107366
KEGG via PubChem: D09957
KEGG-D via PubChem: D09957
PubChem: 21879597...10 total

ref: mol2, SDF, SMILES, flexibase
2.89,8.15,-16.52,2,2,0, 232.352, 2

Similar to: 38258743, 38258745,
43204002
 
#65

Chembo Pharma: KB-66816
BindingDB.org: 50434606, 50300690
ChEMBL DrugStore: CHEMBL576982
ChEMBL12: CHEMBL576982
ChEMBL12 10uM: CHEMBL576982...38 total

ref: mol2, SDF, SMILES, flexibase
5.88,11,-20.62,2,10,0, 560.68, 8
95627972
 
#66

KEGG via PubChem: D09938
KEGG-D via PubChem: D09938
ref: mol2, SDF, SMILES, flexibase
1.98,5.75,-18.09,2,8,0, 415.421, 5
593414
 
#67

BindingDB.org: 50330415
ChEMBL DrugStore: CHEMBL1277001
ChEMBL12: CHEMBL1277001
ChEMBL12 10uM: CHEMBL1277001
ChEMBL19: CHEMBL1277001...13 total

ref: mol2, SDF, SMILES, flexibase
3.95,5.18,-21.46,2,6,0, 438.615, 10

Similar to: 13835075, 13835076, 13835077, 13835078, ... 4 in total.
39166559
 
#68

ChEMBL DrugStore: CHEMBL2105705
ChEMBL19: CHEMBL2105705
KEGG via PubChem: D09928
KEGG-D via PubChem: D09928
PubChem: 10672195...5 total

ref: mol2, SDF, SMILES, flexibase
5.18,7.84,-12.36,2,4,0, 474.707, 6
895026
 
#69

eMolecules: 497074
Molport: MolPort-003-934-848, MolPort-023-220-267
Acros Organics: 24192
AK Scientific: H380
Alfa-Aesar: A17496...49 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.59,-8.28,5,6,0, 180.156, 1

Similar to: 3954528, 4090206, 4095659, 4095660, 4097150, ... 29 in total.
1532520
 
#70

eMolecules: 497074
Molport: MolPort-003-934-848
Acros Organics: 24192
Alfa-Aesar: A17496
IBScreen BuildingBlocks: BB_NC-02299...42 total

ref: mol2, SDF, SMILES, flexibase
-2.64,-10.7,-6.84,5,6,0, 180.156, 1

Similar to: 2545114, 2597049, 3606262, 3830678, 3830679, ... 9 in total.
13986542
 
#71

Chembo Pharma: KB-66681
Toronto Research Chemicals: L329850, L329852
BindingDB.org: 50317098
ChEMBL DrugStore: CHEMBL1095032
ChEMBL12: CHEMBL1095032...18 total

ref: mol2, SDF, SMILES, flexibase
2.11,5.22,-21.63,2,8,0, 479.986, 5
3816292
 
#72

AK Scientific: SYN1038
Chembo Pharma: KB-145996
Excenen: EX-A249
Ryan Scientific BB: 048-08275
Selleck Chemicals: S1164...44 total

ref: mol2, SDF, SMILES, flexibase
3.73,-4.49,-15.48,4,8,0, 426.86, 6

Similar to: 34631907, 35801096, 35821181, 35859727, 35862896, ... 10 in total.
52509463
 
#73

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
1549366
 
#74

Sigma Aldrich (Building Blocks): S1950|SIGMA
Tractus: TRA0048250
BindingDB.org: 13058
ChEMBL DrugStore: CHEMBL286738
ChEMBL12: CHEMBL286738...19 total

ref: mol2, SDF, SMILES, flexibase
2.42,-4.16,-15.28,2,6,0, 309.343, 2

Similar to: 6567531, 31707353, 31707622, 38619004, ... 4 in total.
43177870
 
#75

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
12353762
 
#76

ChemMol: 44031293
Molport: MolPort-016-633-249
AK Scientific: X7545
Excenen: EX-A157
BindingDB.org: 19971...26 total

ref: mol2, SDF, SMILES, flexibase
3.66,-2.67,-6.72,2,3,0, 282.339, 1

Similar to: 34030566, 34030567, 34030568, 34229922, 34229923, ... 38 in total.
38153934
 
#77

Ark Pharm Building Blocks: AK127770
Chembo Pharma: KB-226261
BindingDB.org: 50173112
ChEMBL DrugStore: CHEMBL2103852
ChEMBL12: CHEMBL364477...13 total

ref: mol2, SDF, SMILES, flexibase
2.19,2.36,-11.07,6,7,0, 417.263, 3

Similar to: 38471425, 38471426, 38471427, 38471428, ... 4 in total.
85537014
 
#78

MedChem Express: HY-10493
ChEBI: CHEBI:72291
ChEMBL DrugStore: CHEMBL2095208
ChEMBL19: CHEMBL2095208
KEGG via PubChem: D09881...6 total

ref: mol2, SDF, SMILES, flexibase
7.45,12.18,-19,3,12,0, 776.042, 20
mid: mol2, SDF, SMILES, flexibase
7.45,14.45,-57.24,4,12,1, 777.05, 20
28569498
 
#79

BindingDB.org: 50398335, 50423878, 50184397, 50410820, 50422828
ChEMBL DrugStore: CHEMBL2110727
ChEMBL19: CHEMBL2105686, CHEMBL2110727
KEGG via PubChem: D09878, D09879
KEGG-D via PubChem: D09879...14 total

ref: mol2, SDF, SMILES, flexibase
7.57,20.65,-20.42,1,8,0, 696.958, 17
mid: mol2, SDF, SMILES, flexibase
7.57,21.08,-49.91,2,8,1, 697.966, 17
mid: mol2, SDF, SMILES, flexibase
7.57,20.64,-51.44,2,8,1, 697.966, 17
lo: mol2, SDF, SMILES, flexibase
7.57,20.31,-94.34,3,8,2, 698.974, 17
lo: mol2, SDF, SMILES, flexibase
7.57,20.99,-90.42,3,8,2, 698.974, 17
43202993
 
#80

Chembo Pharma: KB-75640
ChEMBL DrugStore: CHEMBL1090771
ChEMBL12: CHEMBL1090771
ChEMBL19: CHEMBL1090771
Individual Suppliers: UNNAMED00000670...16 total

ref: mol2, SDF, SMILES, flexibase
4.04,4.42,-17.28,2,8,0, 520.892, 10

Similar to: 38461448,
34951302
 
#81

AK Scientific: X7485, SYN1056
Capot Chemical: 22479
Chembo Pharma: KB-78951
Excenen: EX-A236
MedChem Express: HY-10206...64 total

ref: mol2, SDF, SMILES, flexibase
3.56,11.46,-17.8,1,8,0, 447.52, 5
84759270
 
#82

ChEMBL DrugStore: CHEMBL2105714
ChEMBL19: CHEMBL2105714
KEGG via PubChem: D09863
KEGG-D via PubChem: D09863
PubChem: 53241572...12 total

ref: mol2, SDF, SMILES, flexibase
5.98,14.52,-15.52,1,5,0, 471.663, 13
43197496
 
#83

ChEMBL DrugStore: CHEMBL2105713
ChEMBL19: CHEMBL2105713
KEGG via PubChem: D09862
KEGG-D via PubChem: D09862
PubChem: 67245609...12 total

ref: mol2, SDF, SMILES, flexibase
4.51,10.65,-17.9,2,6,0, 473.635, 14
1577061
 
#84

ChemMol: 44003899
eMolecules: 478248
L99A non-binders: MFCD00002857
L99A/M102Q binders: MFCD00002857
Molport: MolPort-001-768-719...209 total

ref: mol2, SDF, SMILES, flexibase
1.36,1.61,-6.32,1,2,0, 138.166, 3
35953488
 
#85

ChemMol: 44014772, 30116682
Molport: MolPort-035-395-893
AK Scientific: 5265AA
American Custom Chemicals Corp.: API0008129
APIChem: AC-24400...41 total

ref: mol2, SDF, SMILES, flexibase
5.45,12.44,-12.26,1,5,0, 512.572, 9
mid: mol2, SDF, SMILES, flexibase
5.45,12.54,-47.4,2,5,1, 513.58, 9

Similar to: 34444521, 34534872,
2019910
 
#86

ChEMBL DrugStore: CHEMBL2106890
ChEMBL19: CHEMBL2106890
ChemDB: 7597309
Collaborative Drug Discovery: 1353832
KEGG via PubChem: D09851...8 total

ref: mol2, SDF, SMILES, flexibase
2.92,-0.59,-7.19,0,3,0, 306.128, 3
4655092
 
#87

ChemMol: 30104614
APIChem: AC-15444
AKOS BB (make-on-demand): AKOS015961999
ChemDB: 7591129
KEGG via PubChem: C14295...14 total

ref: mol2, SDF, SMILES, flexibase
-0.25,-4.83,-19.39,3,10,0, 360.344, 9

Similar to: 34318904, 34318905, 34318906, 34617487, ... 5 in total.
4654835
 
#88

Alfa Chemistry (Depleted): ACM62305913
ChEMBL DrugStore: CHEMBL2105106
Collaborative Drug Discovery: 1355375
IBM Patent Data: 135829831
IUPHAR Database: 2142...22 total

ref: mol2, SDF, SMILES, flexibase
-1.69,1.46,-24.63,5,10,0, 408.484, 6
ref: mol2, SDF, SMILES, flexibase
-1.69,1.7,-22.37,5,10,0, 408.484, 6
mid: mol2, SDF, SMILES, flexibase
-1.69,1.93,-46.64,6,10,1, 409.492, 6
mid: mol2, SDF, SMILES, flexibase
-1.69,1.97,-46.56,6,10,1, 409.492, 6

Similar to: 11616829, 11616830, 11616831, 11616832, ... 4 in total.
8463351
 
#89

ChEMBL DrugStore: CHEMBL2107217
ChEMBL19: CHEMBL2107217
Collaborative Drug Discovery: 1353367
Debye Scientific BB (Depleted): DB-063121
KEGG via PubChem: D09837...15 total

ref: mol2, SDF, SMILES, flexibase
2.82,-4.32,-14.09,1,5,0, 341.436, 3

Similar to: 34648604, 38541451, 38541452, 38541454, 38541456, ... 13 in total.
4626669
 
#90

ChEMBL DrugStore: CHEMBL2107217
ChEMBL19: CHEMBL2107217
Collaborative Drug Discovery: 1353367
Debye Scientific BB (Depleted): DB-063121
KEGG via PubChem: D09837...13 total

ref: mol2, SDF, SMILES, flexibase
2.82,-4.02,-14.56,1,5,0, 341.436, 3

Similar to: 8463351, 34648604, 38541451, 38541452, 38541454, ... 10 in total.
3779713
 
#91

American Custom Chemicals Corp.: API0006373
BOC Sciences BB: 110958-19-5
Chembo Pharma: KB-51849
Tetrahedron Building Blocks: TS18278
Otava (Virtual): 4473459...25 total

ref: mol2, SDF, SMILES, flexibase
0.07,2.22,-14.86,1,4,0, 196.25, 1

Similar to: 5820271, 5820273, 5832763, 5832783, 32228283, ... 10 in total.
95628058
 
#92

KEGG via PubChem: D09828
KEGG-D via PubChem: D09828
ref: mol2, SDF, SMILES, flexibase
2.45,15.95,-18.87,4,14,0, 702.904, 21
mid: mol2, SDF, SMILES, flexibase
2.45,16.4,-39.17,5,14,1, 703.912, 21
lo: mol2, SDF, SMILES, flexibase
2.45,16.84,-71.6,6,14,2, 704.92, 21
53098690
 
#93

ChemMol: 30107104, 44033202, 30200572
eMolecules: 533075, 1013298, 2735534
Molport: MolPort-001-792-718, MolPort-003-698-809
ACT Chemical BB: ACT09025, ACT08083
AK Scientific: V6633...152 total

ref: mol2, SDF, SMILES, flexibase
0.74,1.87,-6.92,3,4,0, 209.245, 5

Similar to: 6351234, 6351240, 39044657, 25494361, 25494365, ... 7 in total.
3604264
 
#94

ChemMol: 2101284, 44007153, 30108820
AK Scientific: R055
AKOS: AKOS005146276
Alinda Building Blocks: ALBB-015321
Apexmol Building Blocks: AM20050439...117 total

ref: mol2, SDF, SMILES, flexibase
-0.78,0.69,-13.77,3,6,0, 259.265, 1

Similar to: 3941656, 3988395, 3988396, 34040424, 34581269, ... 11 in total.
1997127
 
#95

ChemMol: 2101284, 30108820, 44007153
AK Scientific: R055
AKOS: AKOS005146276
Alinda Building Blocks: ALBB-015321
Apexmol Building Blocks: AM20050439...122 total

ref: mol2, SDF, SMILES, flexibase
-0.78,1.16,-21.16,3,6,0, 259.265, 1

Similar to: 3941656, 3988395, 3988396, 34040424, 34581269, ... 9 in total.
2383037
 
#96

Toronto Research Chemicals: D445450
ChemDB: 7607250
Collaborative Drug Discovery: 1354426
IBM Patent Data: 136298655
KEGG via PubChem: C18695...11 total

ref: mol2, SDF, SMILES, flexibase
8.58,16.43,-12.22,1,2,0, 539.494, 3
43058482
 
#97

Toronto Research Chemicals: D445450
ChemDB: 7607250
Collaborative Drug Discovery: 1354426
IBM Patent Data: 136298655
KEGG via PubChem: C18695...11 total

ref: mol2, SDF, SMILES, flexibase
8.58,16.38,-11.3,1,2,0, 539.494, 3
43058484
 
#98

Toronto Research Chemicals: D445450
ChemDB: 7607250
Collaborative Drug Discovery: 1354426
IBM Patent Data: 136298655
KEGG via PubChem: C18695...11 total

ref: mol2, SDF, SMILES, flexibase
8.58,16.38,-11.31,1,2,0, 539.494, 3
43058485
 
#99

Toronto Research Chemicals: D445450
ChemDB: 7607250
Collaborative Drug Discovery: 1354426
IBM Patent Data: 136298655
KEGG via PubChem: C18695...11 total

ref: mol2, SDF, SMILES, flexibase
8.58,16.43,-12.22,1,2,0, 539.494, 3
1235
 
#100

ChEMBL DrugStore: CHEMBL2106586
ChEMBL19: CHEMBL2106586
ChemDB: 7599111
KEGG via PubChem: D01457, D09805
KEGG-D via PubChem: D09805...11 total

ref: mol2, SDF, SMILES, flexibase
0.11,-0.8,-15.15,2,7,0, 308.363, 3

Similar to: 1999298,

Old detail retrieval took 2 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 = 768 ) limit 0,100

Smiles were