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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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13086560
 
#1

AKOS: AKOS000743249
Asinex: ASN07194335
TimTec: ST51210121
BindingDB.org: 53999
ChEMBL12: CHEMBL1431586...12 total

ref: mol2, SDF, SMILES, flexibase
4.01,11.72,-55.7,1,8,-1, 454.919, 6

Similar to: 4500923, 4509997,
140998
 
#2

eMolecules: 30410412
AKOS: AKOS005630180, AKOS000272757
ChemBridge: 6319104
IBScreen: STOCK2S-59676
Innovapharm: STT-00211366...30 total

ref: mol2, SDF, SMILES, flexibase
3.24,7.75,-36.89,2,4,1, 296.774, 4

Similar to: 25479417, 25482686, 25483184, 25492109, ... 4 in total.
4718896
 
#3

eMolecules: 1238311
Molport: MolPort-001-937-622
AKOS: AKOS000515504
Asinex: BAS00531350
ChemDiv: 2039-0554...16 total

ref: mol2, SDF, SMILES, flexibase
2.76,4.82,-64.98,3,10,-1, 374.72, 5
13152001
 
#4

Mcule: MCULE-1129880465
BindingDB.org: 53997
ChEMBL19: CHEMBL1563517
ChemDB: 5032451
PubChem: 7331666...8 total

ref: mol2, SDF, SMILES, flexibase
2.76,5.22,-64.8,3,10,-1, 374.72, 5
13543803
 
#5

eMolecules: 5559428
Molport: MolPort-003-126-053
Life Chemicals: F2503-0094
Mcule: MCULE-5371848124
BindingDB.org: 53991...12 total

ref: mol2, SDF, SMILES, flexibase
3.39,4.05,-47.9,1,5,-1, 271.325, 3
mid: mol2, SDF, SMILES, flexibase
2.94,5.81,-8.47,2,5,0, 272.333, 3
mid: mol2, SDF, SMILES, flexibase
2.94,6.01,-11.27,2,5,0, 272.333, 3

Similar to: 4249695, 4249697,
32964501
 
#6

eMolecules: 27052819
Molport: MolPort-007-626-853
AKOS: AKOS001809494
ChemDiv: C370-6081
Mcule: MCULE-2630377133...13 total

ref: mol2, SDF, SMILES, flexibase
1.64,7.27,-16.24,1,8,0, 427.511, 3
lo: mol2, SDF, SMILES, flexibase
1.64,7.26,-98.97,3,8,2, 429.527, 3
13574311
 
#7

eMolecules: 27051755
Molport: MolPort-007-624-480
AKOS: AKOS001801568
ChemDiv: C356-0696
Mcule: MCULE-6542646267...11 total

ref: mol2, SDF, SMILES, flexibase
0.58,2.92,-19.11,1,9,0, 434.499, 7
2682856
 
#8

eMolecules: 610356
AKOS: AKOS001603308
Aldrich CPR: R177687|ALDRICH
ChemBridge: 5143004
ChemDiv: 1501-0533...23 total

ref: mol2, SDF, SMILES, flexibase
3.79,10.67,-63.58,3,9,-1, 490.732, 9
2682855
 
#9

eMolecules: 610356
AKOS: AKOS001603308
Aldrich CPR: R177687|ALDRICH
ChemBridge: 5143004
ChemDiv: 1501-0533...23 total

ref: mol2, SDF, SMILES, flexibase
3.79,10.7,-62.87,3,9,-1, 490.732, 9
36095588
 
#10

AKOS BB (make-on-demand): AKOS001850774
BindingDB.org: 53981
ChEMBL12: CHEMBL1348603
ChEMBL19: CHEMBL1348603
Collaborative Drug Discovery: 193440...8 total

ref: mol2, SDF, SMILES, flexibase
-0.85,3.1,-38.28,2,7,1, 378.836, 4
mid: mol2, SDF, SMILES, flexibase
-0.85,3.9,-15.31,1,7,0, 377.828, 4
2908159
 
#11

eMolecules: 15775718
Molport: MolPort-004-836-246
AKOS: AKOS001853128
Mcule: MCULE-5093799924
Princeton BioMolecular Research: OSSK_497733...14 total

ref: mol2, SDF, SMILES, flexibase
3.46,7.83,-16.49,0,9,0, 409.379, 8
hi: mol2, SDF, SMILES, flexibase
1.80,4.47,-61.94,5,8,1, 423.474, 6

Similar to: 39915631,
6475165
 
#12

AKOS: AKOS000336195
Asinex: BAS09905647
Synthon-Lab: SL040336
TimTec: ST50288865
BindingDB.org: 53973...12 total

ref: mol2, SDF, SMILES, flexibase
1.78,12.11,-58.74,0,8,-1, 440.501, 5

Similar to: 6569883, 33729848, 33729849, 33732005, 34827976, ... 10 in total.
4909828
 
#13

AKOS: AKOS000750380
Asinex: ASN06465661
Mcule: MCULE-2875698618
TimTec: ST50386740
BindingDB.org: 53970...12 total

ref: mol2, SDF, SMILES, flexibase
2.60,7.56,-44.6,3,5,1, 376.477, 6
hi: mol2, SDF, SMILES, flexibase
2.60,5.38,-11.07,2,5,0, 375.469, 6

Similar to: 33690574, 33690575, 33828560,
13659244
 
#14

eMolecules: 2500631
Molport: MolPort-002-288-783
AKOS: AKOS005416603
ChemBridge: 7953800
Mcule: MCULE-5772561286...18 total

ref: mol2, SDF, SMILES, flexibase
4.74,6.91,-49.55,1,8,-1, 462.536, 7
mid: mol2, SDF, SMILES, flexibase
5.21,7.9,-15.61,2,8,0, 463.544, 6
hi: mol2, SDF, SMILES, flexibase
4.92,5.49,-104.28,0,8,-2, 461.528, 7
1059822
 
#15

eMolecules: 2502346
Molport: MolPort-002-289-635
ChemBridge: 7956559
Mcule: MCULE-1151316164
BindingDB.org: 53968...14 total

ref: mol2, SDF, SMILES, flexibase
4.15,13.08,-57.84,1,8,-1, 472.55, 8
13544918
 
#16

eMolecules: 25965312
Molport: MolPort-002-274-115
AKOS: AKOS005427498
ChemBridge: 7868674
Mcule: MCULE-5580719017...19 total

ref: mol2, SDF, SMILES, flexibase
2.92,7.08,-43.42,2,10,-1, 407.362, 7
mid: mol2, SDF, SMILES, flexibase
2.46,8.19,-21.73,3,10,0, 408.37, 7
4909569
 
#17

AKOS: AKOS000755373
Asinex: ASN06464419
TimTec: ST51196325
BindingDB.org: 53966
ChEMBL12: CHEMBL1541304...11 total

ref: mol2, SDF, SMILES, flexibase
2.73,6.98,-57.15,3,7,1, 400.43, 5

Similar to: 41485424, 41485439,
4909043
 
#18

AKOS: AKOS000756384
TimTec: ST51195465
Asinex (Depleted): ASN06461751
BindingDB.org: 53965
ChEMBL12: CHEMBL1469053...11 total

ref: mol2, SDF, SMILES, flexibase
3.11,9.62,-57.71,3,8,1, 397.455, 6

Similar to: 11525825, 11525944, 41191877, 41485459, ... 4 in total.
37866807
 
#19

eMolecules: 25927325
Molport: MolPort-001-640-771
ChemBridge: 6690504
Mcule: MCULE-5237459817
Princeton BioMolecular Research: OSSL_570316...18 total

ref: mol2, SDF, SMILES, flexibase
2.25,2.71,-55.02,1,8,-1, 463.538, 6
lo: mol2, SDF, SMILES, flexibase
1.80,4.79,-20.57,2,8,0, 464.546, 6
2933770
 
#20

eMolecules: 1281870
Molport: MolPort-001-029-691
Scientific Exchange (make on demand): X-051776
AKOS: AKOS000642509
Asinex: BAS00844400...19 total

ref: mol2, SDF, SMILES, flexibase
5.79,11.21,-72.1,1,6,-1, 433.443, 5
4302827
 
#21

eMolecules: 25911503
Molport: MolPort-002-195-653
AKOS: AKOS000350213
Mcule: MCULE-3863091575
Synthon-Lab: SL065455...18 total

ref: mol2, SDF, SMILES, flexibase
4.04,7.73,-55.92,1,4,-1, 290.298, 3
hi: mol2, SDF, SMILES, flexibase
4.04,8.51,-107.98,0,4,-2, 289.29, 3
2268720
 
#22

Molport: MolPort-002-175-185
ChemBridge: 5913797
IBScreen: STOCK1S-47436
Mcule: MCULE-7571938627
Vitas-M: STL325171...13 total

ref: mol2, SDF, SMILES, flexibase
4.21,10.37,-49.57,0,9,-1, 420.151, 4
lo: mol2, SDF, SMILES, flexibase
4.21,9.38,-12.75,1,9,0, 421.159, 4
13497035
 
#23

eMolecules: 25944976
Molport: MolPort-002-239-061
AKOS: AKOS000405664
ChemBridge: 7136481
Mcule: MCULE-1240088569...17 total

ref: mol2, SDF, SMILES, flexibase
3.12,8,-18.54,1,8,0, 406.803, 4
mid: mol2, SDF, SMILES, flexibase
3.12,9.07,-51.18,0,8,-1, 405.795, 4
2067167
 
#24

Molport: MolPort-001-919-031
Scientific Exchange (make on demand): R-044652
AKOS: AKOS000514957
Asinex: BAS00234324
BioBlocks: A1879/0079095...24 total

ref: mol2, SDF, SMILES, flexibase
4.80,13.7,-44.5,1,9,-1, 458.45, 3
lo: mol2, SDF, SMILES, flexibase
4.80,11.66,-11.11,2,9,0, 459.458, 3
2067168
 
#25

Molport: MolPort-001-919-031
Scientific Exchange (make on demand): R-044652
AKOS: AKOS000514957
Asinex: BAS00234324
BioBlocks: A1879/0079095...24 total

ref: mol2, SDF, SMILES, flexibase
4.80,13.57,-45.82,1,9,-1, 458.45, 3
lo: mol2, SDF, SMILES, flexibase
4.80,12.49,-11,2,9,0, 459.458, 3
908901
 
#26

eMolecules: 25827275
Molport: MolPort-001-638-644
AKOS: AKOS000527236
Asinex: BAS03352961
ChemDiv: 3343-3290...22 total

ref: mol2, SDF, SMILES, flexibase
2.04,4.82,-53.3,1,9,-1, 420.419, 8
2578385
 
#27

Molport: MolPort-001-971-413
AKOS: AKOS000611099
Asinex: BAS02001415
Mcule: MCULE-2123830016
TimTec: ST50011521...14 total

ref: mol2, SDF, SMILES, flexibase
4.70,9.77,-56.42,1,5,-1, 413.247, 2
lo: mol2, SDF, SMILES, flexibase
4.70,7.8,-9.4,2,5,0, 414.255, 2

Similar to: 4959447, 4959448, 13151540, 13151541, ... 5 in total.
4959448
 
#28

Molport: MolPort-001-971-413
AKOS: AKOS000611099
Asinex: BAS02001415
Mcule: MCULE-2123830016
TimTec: ST50011521...14 total

ref: mol2, SDF, SMILES, flexibase
4.70,9.06,-54.52,1,5,-1, 413.247, 2
lo: mol2, SDF, SMILES, flexibase
4.70,7.08,-8.76,2,5,0, 414.255, 2

Similar to: 13151540, 13151541, 2578385, 4959447, 871766, ... 5 in total.
4959447
 
#29

Molport: MolPort-001-971-413
AKOS: AKOS000611099
Asinex: BAS02001415
Mcule: MCULE-2123830016
TimTec: ST50011521...14 total

ref: mol2, SDF, SMILES, flexibase
4.70,8.68,-58,1,5,-1, 413.247, 2
lo: mol2, SDF, SMILES, flexibase
4.70,6.7,-10.6,2,5,0, 414.255, 2

Similar to: 4959448, 13151540, 13151541,
871766
 
#30

Molport: MolPort-001-971-413
AKOS: AKOS000611099
Asinex: BAS02001415
Mcule: MCULE-2123830016
TimTec: ST50011521...17 total

ref: mol2, SDF, SMILES, flexibase
4.70,9.44,-53.94,1,5,-1, 413.247, 2
lo: mol2, SDF, SMILES, flexibase
4.70,7.47,-9.1,2,5,0, 414.255, 2

Similar to: 2578385, 4959447, 4959448,
711990
 
#31

eMolecules: 1206187
Molport: MolPort-001-927-987
AKOS: AKOS000511437
Asinex: BAS00379915
BioBlocks: A1754/0074452...23 total

ref: mol2, SDF, SMILES, flexibase
3.22,10.14,-60.75,1,6,-1, 392.478, 8
2370298
 
#32

eMolecules: 1205877
Molport: MolPort-000-838-239
AKOS: AKOS000584288
Asinex: BAS00372786
IBScreen: STOCK3S-35903...20 total

ref: mol2, SDF, SMILES, flexibase
2.05,5.54,-63.72,2,8,-1, 452.588, 8
18093980
 
#33

eMolecules: 2178744
Molport: MolPort-001-674-968
Scientific Exchange (make on demand): H-096899
AKOS: AKOS003793979
ChemBridge: 6903144...21 total

ref: mol2, SDF, SMILES, flexibase
4.75,7.59,-47.54,1,8,-1, 488.574, 7
mid: mol2, SDF, SMILES, flexibase
5.22,8.6,-18.63,2,8,0, 489.582, 6
hi: mol2, SDF, SMILES, flexibase
4.94,6.14,-103.83,0,8,-2, 487.566, 7
13125717
 
#34

eMolecules: 25955819
Molport: MolPort-002-248-042
Scientific Exchange (make on demand): M-256675
AKOS: AKOS003209576
ChemBridge: 7371526...19 total

ref: mol2, SDF, SMILES, flexibase
2.35,6.99,-15.94,2,9,0, 401.35, 6
mid: mol2, SDF, SMILES, flexibase
2.35,7.91,-38.56,1,9,-1, 400.342, 6
mid: mol2, SDF, SMILES, flexibase
2.35,8.43,-36.49,1,9,-1, 400.342, 6
49590497
 
#35

eMolecules: 25941060
Molport: MolPort-002-234-739
AKOS: AKOS000406833
ChemBridge: 7023257
ChemDiv: 5648-3085...19 total

ref: mol2, SDF, SMILES, flexibase
4.29,12.23,-101.32,0,8,-2, 467.499, 10
8496711
 
#36

eMolecules: 26785976
Molport: MolPort-002-823-166
AKOS: AKOS001643690
ChemDiv: 3871-0146
Mcule: MCULE-7495289767...14 total

ref: mol2, SDF, SMILES, flexibase
3.61,11.54,-75.1,1,9,-1, 465.825, 6

Similar to: 8496715, 666834, 6492063,
5090770
 
#37

eMolecules: 2124708
Molport: MolPort-002-183-751
ChemBridge: 6086620
Mcule: MCULE-3387718629
BindingDB.org: 53938...13 total

ref: mol2, SDF, SMILES, flexibase
4.67,11.57,-62.21,2,6,-1, 398.851, 7

Similar to: 15987823,
8595571
 
#38

eMolecules: 2604360
Molport: MolPort-002-765-805
AKOS: AKOS001791768
ChemDiv: C390-0219
Mcule: MCULE-5604579662...20 total

ref: mol2, SDF, SMILES, flexibase
4.56,10.08,-53.64,2,7,-1, 424.436, 4

Similar to: 8595569, 6753293, 6753294,
1780046
 
#39

eMolecules: 30352127
AKOS: AKOS001615132, AKOS005505073
ChemDiv: 3130-1468
IBScreen: STOCK2S-62297
Innovapharm: STT-00217595...24 total

ref: mol2, SDF, SMILES, flexibase
4.93,11.67,-39.79,2,4,1, 344.475, 8
hi: mol2, SDF, SMILES, flexibase
4.93,12.27,-22.04,1,4,0, 343.467, 8
6199441
 
#40

eMolecules: 46523670, 25905918
Molport: MolPort-002-189-463, MolPort-008-323-647
Scientific Exchange (make on demand): K-074760
AKOS: AKOS001653666
American Custom Chemicals Corp.: CHM0204682...31 total

ref: mol2, SDF, SMILES, flexibase
4.30,6.43,-13.96,1,5,0, 358.444, 3
ref: mol2, SDF, SMILES, flexibase
4.30,6.33,-12.89,1,5,0, 358.444, 3
mid: mol2, SDF, SMILES, flexibase
4.76,4.49,-58.44,0,5,-1, 357.436, 3
mid: mol2, SDF, SMILES, flexibase
4.76,4.35,-52.11,0,5,-1, 357.436, 3
49590486
 
#41

eMolecules: 25908926
Molport: MolPort-002-192-576
Scientific Exchange (make on demand): E-051541
AKOS: AKOS000401830
ChemDiv: 5648-1268...20 total

ref: mol2, SDF, SMILES, flexibase
4.74,12.9,-101.44,0,8,-2, 481.526, 10
36145028
 
#42

eMolecules: 1699008
Molport: MolPort-002-243-950
AKOS: AKOS005414669
ChemBridge: 7258950
Mcule: MCULE-3796528070...17 total

ref: mol2, SDF, SMILES, flexibase
3.72,9.4,-18.73,1,8,0, 399.399, 4

Similar to: 36201118, 4739296, 9934643,
2866528
 
#43

eMolecules: 2006953
AKOS: AKOS001680406
ChemBridge: 7916962
Mcule: MCULE-5106045786
Princeton BioMolecular Research: OSSK_461714...18 total

ref: mol2, SDF, SMILES, flexibase
5.01,5.9,-58.44,2,7,-1, 457.534, 6
hi: mol2, SDF, SMILES, flexibase
5.01,6.67,-104.83,1,7,-2, 456.526, 6
hi: mol2, SDF, SMILES, flexibase
5.01,5.92,-98.41,1,7,-2, 456.526, 6
4041349
 
#44

eMolecules: 2526164
Molport: MolPort-000-859-368
AKOS: AKOS001893239
IBScreen BuildingBlocks: BB_NC-01675
IBScreen NP: STOCK1N-33137...20 total

ref: mol2, SDF, SMILES, flexibase
4.26,12.55,-54.71,0,5,-1, 347.346, 4

Similar to: 2120343, 2121327, 2137060,
13545157
 
#45

eMolecules: 2236972
AKOS: AKOS002183677
ChemBridge: 7775377
Innovapharm: STT-00078021
Mcule: MCULE-7281714486...17 total

ref: mol2, SDF, SMILES, flexibase
3.22,4.79,-66.36,2,10,-1, 504.595, 7
hi: mol2, SDF, SMILES, flexibase
3.67,3.48,-104.35,1,10,-2, 503.587, 7
lo: mol2, SDF, SMILES, flexibase
3.22,4.78,-28.68,3,10,0, 505.603, 7
5171184
 
#46

eMolecules: 26995030
Molport: MolPort-007-550-718
ChemDiv: 1725-0050
Mcule: MCULE-2969575350
AKOS BB (make-on-demand): AKOS001600689...13 total

ref: mol2, SDF, SMILES, flexibase
5.56,9.87,-52.96,1,5,-1, 367.45, 7
lo: mol2, SDF, SMILES, flexibase
5.56,7.89,-13.18,2,5,0, 368.458, 7

Similar to: 5171181,
5171181
 
#47

eMolecules: 26995030
Molport: MolPort-007-550-718
ChemDiv: 1725-0050
Mcule: MCULE-2969575350
AKOS BB (make-on-demand): AKOS001600689...13 total

ref: mol2, SDF, SMILES, flexibase
5.56,9.87,-54.49,1,5,-1, 367.45, 7
lo: mol2, SDF, SMILES, flexibase
5.56,7.89,-13.43,2,5,0, 368.458, 7

Similar to: 5171184,
6089033
 
#48

eMolecules: 1254098
Molport: MolPort-000-838-287
AKOS: AKOS000523160
Asinex: BAS00634922
IBScreen: STOCK1S-23173...20 total

ref: mol2, SDF, SMILES, flexibase
3.37,3.75,-54.28,3,12,-1, 499.51, 7
lo: mol2, SDF, SMILES, flexibase
3.37,4.28,-23.38,4,12,0, 500.518, 7

Similar to: 8997046, 12604080,
836661
 
#49

eMolecules: 1169724
Molport: MolPort-001-916-814
AKOS: AKOS000525270
Asinex: BAS00157537
ChemDiv: 0649-0129...24 total

ref: mol2, SDF, SMILES, flexibase
3.14,7.42,-69.83,3,7,-1, 435.696, 8
836658
 
#50

eMolecules: 1169724
Molport: MolPort-001-916-814
AKOS: AKOS000525270
Asinex: BAS00157537
ChemDiv: 0649-0129...24 total

ref: mol2, SDF, SMILES, flexibase
3.14,7.42,-71.41,3,7,-1, 435.696, 8
816422
 
#51

eMolecules: 1516894
AKOS: AKOS000593618
Asinex: BAS09618732
Mcule: MCULE-1942610438
Princeton BioMolecular Research: OSSK_500658...20 total

ref: mol2, SDF, SMILES, flexibase
4.08,8.17,-58.04,1,7,-1, 412.443, 4
mid: mol2, SDF, SMILES, flexibase
4.08,8.2,-108.79,0,7,-2, 411.435, 4
13150913
 
#52

Molport: MolPort-000-077-376
AKOS: AKOS000683254
Asinex: ASN05548442
TimTec: ST50361162
BindingDB.org: 53916...13 total

ref: mol2, SDF, SMILES, flexibase
4.06,8.23,-50.86,1,9,-1, 469.495, 8
4059167
 
#53

eMolecules: 1367217, 32263466, 2380304
AKOS: AKOS000273956, AKOS000531547
Asinex: BAS02072531
ChemDiv: 3057-0457
Innovapharm: STT-00154700...39 total

ref: mol2, SDF, SMILES, flexibase
3.75,0.26,-60.36,0,6,-1, 413.482, 5

Similar to: 16755368,
13555352
 
#54

Specs: AF-399/07817017
BindingDB.org: 53912
ChEMBL12: CHEMBL1374313
ChEMBL19: CHEMBL1374313
Collaborative Drug Discovery: 318978...6 total

ref: mol2, SDF, SMILES, flexibase
3.10,8.44,-50.94,0,8,-1, 472.549, 3
mid: mol2, SDF, SMILES, flexibase
3.10,7.5,-12.73,1,8,0, 473.557, 3
5129145
 
#55

eMolecules: 17415250
Molport: MolPort-007-556-658
AKOS: AKOS001631369
ChemDiv: 3039-0164
Mcule: MCULE-1081625782...13 total

ref: mol2, SDF, SMILES, flexibase
2.52,4.29,-43.32,4,6,1, 369.441, 9

Similar to: 31351829,
5006759
 
#56

Molport: MolPort-001-979-470
AKOS: AKOS000595220
American Custom Chemicals Corp.: HCH0253802
Asinex: BAS02374291
TimTec: ST50339220...13 total

ref: mol2, SDF, SMILES, flexibase
4.71,10.41,-76.72,1,6,-1, 399.785, 6

Similar to: 15990362, 33733366, 33733367, 33739448, 33739449, ... 5 in total.
15990362
 
#57

American Custom Chemicals Corp.: HCH0253802
BindingDB.org: 53909
ChEMBL19: CHEMBL1585917
ChemDB: 5140537
PubChem: 5445851...7 total

ref: mol2, SDF, SMILES, flexibase
4.71,10.74,-57.41,1,6,-1, 399.785, 6

Similar to: 5006759,
837259
 
#58

eMolecules: 1279480
AKOS: AKOS000592416
Asinex: BAS00822015
Mcule: MCULE-1022928762
Princeton BioMolecular Research: OSSK_101289...16 total

ref: mol2, SDF, SMILES, flexibase
4.06,10.24,-60.33,0,5,-1, 350.737, 2

Similar to: 32196833,
8445680
 
#59

BindingDB.org: 53907
ChEMBL12: CHEMBL1343784
ChEMBL19: CHEMBL1343784
ChemDB: 7670959
Collaborative Drug Discovery: 281356...5 total

ref: mol2, SDF, SMILES, flexibase
1.53,2.82,-51.59,3,10,-1, 400.194, 5
lo: mol2, SDF, SMILES, flexibase
1.53,2.05,-21.96,4,10,0, 401.202, 5

Similar to: 36470803,
13139806
 
#60

eMolecules: 33569451, 1250417
Molport: MolPort-001-940-531
AKOS: AKOS005752381, AKOS000639128
Asinex: BAS00620043
ChemBridge: 5849648...28 total

ref: mol2, SDF, SMILES, flexibase
4.50,13.7,-60.7,1,7,-1, 498.946, 6
hi: mol2, SDF, SMILES, flexibase
5.41,11.64,-113.79,0,7,-2, 497.938, 6
lo: mol2, SDF, SMILES, flexibase
4.89,11.71,-31.26,3,7,1, 500.962, 5

Similar to: 12617424, 12617427, 11617280,
26175524
 
#61

BindingDB.org: 50115990
ChEMBL12: CHEMBL65569
ChEMBL12 10uM: CHEMBL65569
ref: mol2, SDF, SMILES, flexibase
5.49,21.94,-40.32,2,9,1, 628.7, 12
hi: mol2, SDF, SMILES, flexibase
5.49,19.79,-20.7,1,9,0, 627.692, 12

Similar to: 26181920, 34037920, 34577542,
11617280
 
#62

eMolecules: 33569451, 1250417
Molport: MolPort-001-940-531
AKOS: AKOS000639128, AKOS005752381
Asinex: BAS00620043
ChemBridge: 5849648...27 total

ref: mol2, SDF, SMILES, flexibase
4.50,13.68,-58.55,1,7,-1, 498.946, 6
hi: mol2, SDF, SMILES, flexibase
5.41,11.59,-110.57,0,7,-2, 497.938, 6

Similar to: 12617424, 12617427, 13139806,
13496808
 
#63

eMolecules: 2223730
Molport: MolPort-002-259-350
ChemBridge: 7644267
Mcule: MCULE-3494170997
BindingDB.org: 53903...12 total

ref: mol2, SDF, SMILES, flexibase
2.19,6.77,-63.74,2,11,-1, 491.538, 7
mid: mol2, SDF, SMILES, flexibase
2.19,7.12,-23.13,3,11,0, 492.546, 7
2833199
 
#64

eMolecules: 25959753
Molport: MolPort-002-251-176
AKOS: AKOS000332169
ChemBridge: 7454160
ChemDiv: 6332-2256...22 total

ref: mol2, SDF, SMILES, flexibase
0.87,10.02,-58.94,0,5,-1, 323.419, 4
1077461
 
#65

eMolecules: 1133796
AKOS: AKOS002186443
ChemBridge: 7909906
Innovapharm: STT-00085812
Mcule: MCULE-7972872507...15 total

ref: mol2, SDF, SMILES, flexibase
5.70,13.36,-50.86,0,4,-1, 391.497, 5

Similar to: 1942422,
13573577
 
#66

eMolecules: 8863911
Molport: MolPort-001-593-091
ChemDiv: C159-0013
Mcule: MCULE-5563809172
Princeton BioMolecular Research: OSSL_590215...16 total

ref: mol2, SDF, SMILES, flexibase
4.24,11.8,-65,0,8,-1, 497.527, 6
mid: mol2, SDF, SMILES, flexibase
4.24,10.57,-25.56,1,8,0, 498.535, 6
mid: mol2, SDF, SMILES, flexibase
4.24,11.2,-27.92,1,8,0, 498.535, 6
13573573
 
#67

eMolecules: 8863911
Molport: MolPort-001-593-091
ChemDiv: C159-0013
Mcule: MCULE-5563809172
Princeton BioMolecular Research: OSSL_590215...16 total

ref: mol2, SDF, SMILES, flexibase
4.24,11.76,-64.46,0,8,-1, 497.527, 6
mid: mol2, SDF, SMILES, flexibase
4.24,10.58,-26.77,1,8,0, 498.535, 6
mid: mol2, SDF, SMILES, flexibase
4.24,11.16,-29.17,1,8,0, 498.535, 6
5447762
 
#68

eMolecules: 1516804
AKOS: AKOS000593926
Asinex: BAS09617325
Mcule: MCULE-6961047543
Princeton BioMolecular Research: OSSK_500624...17 total

ref: mol2, SDF, SMILES, flexibase
2.77,3.49,-14.07,3,7,0, 362.436, 5
hi: mol2, SDF, SMILES, flexibase
2.77,4.25,-45.2,2,7,-1, 361.428, 5
5684172
 
#69

eMolecules: 46480676, 26286539
Molport: MolPort-002-573-756
AKOS: AKOS005485043
IBScreen: STOCK2S-89227
Mcule: MCULE-8527500330...18 total

ref: mol2, SDF, SMILES, flexibase
3.83,6.41,-46.91,1,7,-1, 413.504, 6
mid: mol2, SDF, SMILES, flexibase
4.76,6.98,-16.99,2,7,0, 414.512, 5

Similar to: 25490025,
33333842
 
#70

Mcule: MCULE-8527500330
BindingDB.org: 53895
ChEMBL19: CHEMBL1319330
ChemDB: 5662822, 4655928
PubChem: 5520697...8 total

ref: mol2, SDF, SMILES, flexibase
3.83,6.74,-49.94,1,7,-1, 413.504, 6
mid: mol2, SDF, SMILES, flexibase
4.76,7.3,-17.77,2,7,0, 414.512, 5
36020642
 
#71

eMolecules: 25896862
Molport: MolPort-019-760-522
AKOS: AKOS001610165
ChemBridge: 6043797
ChemDiv: 2159-2466...21 total

ref: mol2, SDF, SMILES, flexibase
2.98,8.51,-21.96,2,8,0, 435.87, 4
hi: mol2, SDF, SMILES, flexibase
3.05,8.33,-98.89,0,8,-2, 433.854, 4
13108431
 
#72

eMolecules: 26763952
Molport: MolPort-019-763-327
Scientific Exchange (make on demand): POD_62/0126
Mcule: MCULE-1626753036
Ryan Scientific (Depleted): 002-40400...14 total

ref: mol2, SDF, SMILES, flexibase
4.92,9.23,-12.8,1,7,0, 373.166, 5
ref: mol2, SDF, SMILES, flexibase
4.92,9.09,-9.75,1,7,0, 373.166, 5
988243
 
#73

BindingDB.org: 53892
ChEMBL12: CHEMBL1462938, CHEMBL1621514
ChEMBL19: CHEMBL1621514, CHEMBL1462938
Collaborative Drug Discovery: 221754, 1415927
PubChem: 16188230...12 total

ref: mol2, SDF, SMILES, flexibase
3.79,8.85,-30.5,5,4,1, 303.817, 3
hi: mol2, SDF, SMILES, flexibase
3.79,8.41,-7.14,4,4,0, 302.809, 3
4681147
 
#74

eMolecules: 4042999
Molport: MolPort-001-023-020
Scientific Exchange (make on demand): Z-073837
Alinda: IBS-L0180533
Alinda Building Blocks: ALBB-012698...26 total

ref: mol2, SDF, SMILES, flexibase
1.53,2.58,-46.5,1,7,-1, 364.428, 4
mid: mol2, SDF, SMILES, flexibase
1.53,2.57,-128.85,0,7,-2, 363.42, 4
lo: mol2, SDF, SMILES, flexibase
1.53,2.42,-26.34,2,7,0, 365.436, 4
36386159
 
#75

eMolecules: 25926694
Molport: MolPort-002-216-621
ChemBridge: 6678284
Mcule: MCULE-1168500064
BindingDB.org: 53885...12 total

ref: mol2, SDF, SMILES, flexibase
2.23,7.01,-22.2,2,10,0, 443.437, 6
13125698
 
#76

AKOS: AKOS000606794
TimTec: ST51192530
Asinex (Depleted): BAS01267333
BindingDB.org: 53881
ChEMBL12: CHEMBL1529129...10 total

ref: mol2, SDF, SMILES, flexibase
4.08,2.06,-54.58,1,7,-1, 384.418, 2
mid: mol2, SDF, SMILES, flexibase
3.62,3.83,-12.93,2,7,0, 385.426, 2
hi: mol2, SDF, SMILES, flexibase
4.54,0.08,-112.93,0,7,-2, 383.41, 2
2184848
 
#77

eMolecules: 1467584
AKOS: AKOS000594435
Asinex: BAS05336548
Mcule: MCULE-2702819777
Princeton BioMolecular Research: OSSK_102306...19 total

ref: mol2, SDF, SMILES, flexibase
2.73,5.44,-50.95,0,7,-1, 394.45, 8
6905858
 
#78

AKOS: AKOS000702973
Asinex: ASN04394059
TimTec: ST50356483
BindingDB.org: 53878
ChEMBL12: CHEMBL1326175...12 total

ref: mol2, SDF, SMILES, flexibase
4.21,10.52,-49.28,1,8,-1, 480.547, 8

Similar to: 13244488, 6905857,
13123295
 
#79

BindingDB.org: 53877
ChEMBL12: CHEMBL1389299
ChEMBL19: CHEMBL1389299
Collaborative Drug Discovery: 322144
PubChem: 5796733...6 total

ref: mol2, SDF, SMILES, flexibase
4.60,0.78,-113.09,0,7,-2, 397.437, 3
mid: mol2, SDF, SMILES, flexibase
2.75,3.72,-17.79,2,7,0, 399.453, 4
mid: mol2, SDF, SMILES, flexibase
4.14,2.75,-54.9,1,7,-1, 398.445, 3
22405179
 
#80

Molport: MolPort-000-877-331
AKOS: AKOS002666024
Life Chemicals: F1956-0016
Life Chemicals Building Blocks: F1956-0016
Mcule: MCULE-5633496535...16 total

ref: mol2, SDF, SMILES, flexibase
2.46,5.66,-51.33,2,4,-1, 233.272, 2
30840522
 
#81

eMolecules: 25964610
Molport: MolPort-002-270-251
AKOS: AKOS005427461
ChemBridge: 7806724
Mcule: MCULE-4366867047...19 total

ref: mol2, SDF, SMILES, flexibase
3.14,7.04,-39,1,10,-1, 439.198, 8
mid: mol2, SDF, SMILES, flexibase
2.68,8.09,-18.46,2,10,0, 440.206, 8

Similar to: 12413402, 13124704,
13659294
 
#82

eMolecules: 25966882
Molport: MolPort-002-285-062
ChemBridge: 7936803
Mcule: MCULE-5223470616
BindingDB.org: 53873...13 total

ref: mol2, SDF, SMILES, flexibase
5.07,13.51,-57.38,0,5,-1, 402.401, 7

Similar to: 31901934,
13893624
 
#83

eMolecules: 26544993
Molport: MolPort-001-682-767
Mcule: MCULE-9521499200
Princeton BioMolecular Research: OSSK_379158
Ryan Scientific (Depleted): 002-54817...18 total

ref: mol2, SDF, SMILES, flexibase
4.49,5.61,-15.64,1,6,0, 427.301, 3
ref: mol2, SDF, SMILES, flexibase
4.49,5.69,-14.86,1,6,0, 427.301, 3
hi: mol2, SDF, SMILES, flexibase
4.95,3.69,-57.85,0,6,-1, 426.293, 3
hi: mol2, SDF, SMILES, flexibase
4.95,3.55,-53.56,0,6,-1, 426.293, 3
49590489
 
#84

eMolecules: 26793579
Molport: MolPort-002-834-070
Scientific Exchange (make on demand): E-066342
AKOS: AKOS000404708
ChemDiv: 5648-1304...21 total

ref: mol2, SDF, SMILES, flexibase
4.34,11.52,-101.98,0,9,-2, 497.525, 11
49568631
 
#85

eMolecules: 25909038
Molport: MolPort-002-192-741
Scientific Exchange (make on demand): E-066865
AKOS: AKOS000405841
ChemBridge: 6323197...21 total

ref: mol2, SDF, SMILES, flexibase
3.08,10.61,-100.69,0,9,-2, 483.498, 9
716043
 
#86

eMolecules: 26761738
Molport: MolPort-019-750-073
AKOS: AKOS003681365
Mcule: MCULE-3205028288
Princeton BioMolecular Research: OSSL_607733...17 total

ref: mol2, SDF, SMILES, flexibase
4.35,14.01,-53.15,0,8,-1, 456.478, 8

Similar to: 4470285, 33586263, 33586264,
8595569
 
#87

eMolecules: 2604360
Molport: MolPort-002-765-805
AKOS: AKOS001791768
ChemDiv: C390-0219
Mcule: MCULE-5604579662...21 total

ref: mol2, SDF, SMILES, flexibase
4.56,9.71,-52.08,2,7,-1, 424.436, 4

Similar to: 8595571, 6753293, 6753294,
4470285
 
#88

Mcule: MCULE-3205028288
Ryan Scientific (Depleted): 002-29105
BindingDB.org: 53869
ChEMBL19: CHEMBL1571179
ChemDB: 6428972...9 total

ref: mol2, SDF, SMILES, flexibase
4.35,2.03,-58.52,0,8,-1, 456.478, 8

Similar to: 33586264, 716043,
716040
 
#89

eMolecules: 26761736
Molport: MolPort-019-741-742
AKOS: AKOS003596297
Mcule: MCULE-8043263578
Princeton BioMolecular Research: OSSL_607270...19 total

ref: mol2, SDF, SMILES, flexibase
3.55,12.56,-53.18,0,8,-1, 428.424, 8

Similar to: 13108353,
13108353
 
#90

Mcule: MCULE-8043263578
Ryan Scientific (Depleted): 002-29104
BindingDB.org: 53868
ChEMBL19: CHEMBL1407364
ChemDB: 6428971...9 total

ref: mol2, SDF, SMILES, flexibase
3.55,11.83,-58.27,0,8,-1, 428.424, 8

Similar to: 716040,
4656084
 
#91

Mcule: MCULE-2556496927
BindingDB.org: 53866
ChEMBL12: CHEMBL1313821
ChEMBL19: CHEMBL1313821
ChemDB: 5823919...9 total

ref: mol2, SDF, SMILES, flexibase
1.28,7.77,-16.66,1,7,0, 398.879, 3

Similar to: 23343478, 4508883,
8443149
 
#92

eMolecules: 207304511
Molport: MolPort-019-740-838
Mcule: MCULE-6980781920
Ryan Scientific (Depleted): 003-62070
Specs: AN-465/15401034...13 total

ref: mol2, SDF, SMILES, flexibase
3.40,11.77,-62.51,1,7,-1, 419.438, 5
2660075
 
#93

eMolecules: 3542098
Molport: MolPort-004-131-883
Enamine: Z31227592
Mcule: MCULE-7019201678
BindingDB.org: 53856...13 total

ref: mol2, SDF, SMILES, flexibase
4.31,9.55,-48.63,0,5,-1, 380.474, 4
lo: mol2, SDF, SMILES, flexibase
4.31,9.48,-12.51,1,5,0, 381.482, 4

Similar to: 3358585, 3359121, 16681230,
754651
 
#94

AKOS: AKOS001023397
Mcule: MCULE-7855644052
UORSY: PB55061715
BindingDB.org: 53855
ChEMBL12: CHEMBL1353066...14 total

ref: mol2, SDF, SMILES, flexibase
3.96,7.02,-58.82,2,8,-1, 432.485, 6

Similar to: 1515416,
6048780
 
#95

eMolecules: 48202972
Molport: MolPort-002-465-902, MolPort-028-813-994
Enamine Building Blocks: EN300-08337
Molport BB: MolPort-002-465-902
Ryan Scientific BB: 000-14806...19 total

ref: mol2, SDF, SMILES, flexibase
4.90,6.12,-41.78,0,4,-1, 318.381, 2
lo: mol2, SDF, SMILES, flexibase
4.17,5.75,-42.61,1,4,0, 319.389, 1

Similar to: 5731511,
19866931
 
#96

eMolecules: 2163491
Scientific Exchange (make on demand): H-053022
AKOS: AKOS001079112
Alinda: IBS-L0144890
ChemBridge: 6620665...21 total

ref: mol2, SDF, SMILES, flexibase
3.13,8.49,-19.33,0,8,0, 395.415, 5

Similar to: 33317711, 1183442, 6223824,
8686809
 
#97

AKOS: AKOS008025948
Mcule: MCULE-5665577944
UORSY: PB56864538
BindingDB.org: 53846
ChEMBL12: CHEMBL1303580...12 total

ref: mol2, SDF, SMILES, flexibase
4.94,8.06,-57.14,1,9,-1, 522.632, 7
mid: mol2, SDF, SMILES, flexibase
4.94,8.59,-18.66,2,9,0, 523.64, 7
5162811
 
#98

AKOS: AKOS005493414
IBScreen: STOCK4S-39602
Mcule: MCULE-5886811060
Pharmeks: PHAR102654
Vitas-M: STK568078...14 total

ref: mol2, SDF, SMILES, flexibase
3.63,10.82,-60.78,0,9,-1, 341.255, 4
lo: mol2, SDF, SMILES, flexibase
3.63,9.83,-19.67,1,9,0, 342.263, 4

Similar to: 1300520,
95545576
 
#99

eMolecules: 26270428
Molport: MolPort-002-564-182
IBScreen: STOCK2S-32693
BindingDB.org: 53843
ChEMBL19: CHEMBL1403911...6 total

ref: mol2, SDF, SMILES, flexibase
1.87,2.01,-58.33,3,9,-1, 379.352, 5
3394600
 
#100

eMolecules: 3298656
Molport: MolPort-005-419-669
Enamine: Z55882098
Mcule: MCULE-4261985699
BindingDB.org: 53840...14 total

ref: mol2, SDF, SMILES, flexibase
4.93,13.62,-57.23,0,7,-1, 473.53, 8

Similar to: 11499055, 11499066,

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 = 244 ) limit 0,100

Smiles were