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

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34107114
 
#1

ChEMBL12: CHEMBL1236233
Protein Databank: TDM
PubChem: 25244132, 25200775
ref: mol2, SDF, SMILES, flexibase
-1.90,4.99,-257.42,2,12,0, 465.341, 9
mid: mol2, SDF, SMILES, flexibase
-1.90,3.83,-287.34,3,12,0, 466.349, 9
lo: mol2, SDF, SMILES, flexibase
-5.15,4.44,-158.49,4,12,0, 468.365, 9
lo: mol2, SDF, SMILES, flexibase
-5.15,3.94,-227.74,3,12,0, 467.357, 9
38190974
 
#2

Protein Databank: T2S
lo: mol2, SDF, SMILES, flexibase
0.30,2.49,-27.73,3,8,0, 354.346, 4
33821500
 
#3

Protein Databank: RDI
lo: mol2, SDF, SMILES, flexibase
1.29,7.93,-11.73,0,6,0, 370.829, 0
13524067
 
#4

Acros Organics: 22896
Anward: ANW-55452
Chembo Pharma: KB-176840
Sigma Aldrich (Building Blocks): U6883|SIGMA, 709638|ALDRICH
Tractus: TRA0005370...17 total

hi: mol2, SDF, SMILES, flexibase
-0.04,4.06,-54.8,1,4,-1, 137.118, 2
98209695
 
#5

Protein Databank: RB6
98209694
 
#6

Individual Suppliers: R64_452_1IYL
Protein Databank: R64
98209693
 
#7

Protein Databank: QDM
98209692
 
#8

Protein Databank: QDM
98209691
 
#9

Protein Databank: PY6
98209690
 
#10

Protein Databank: XD1
mid: mol2, SDF, SMILES, flexibase
-1.89,-0.63,-100.67,3,5,-2, 216.262, 2
mid: mol2, SDF, SMILES, flexibase
-2.27,-0.19,-41.43,3,5,-1, 217.27, 3
mid: mol2, SDF, SMILES, flexibase
-2.27,0.16,-53.31,4,5,0, 218.278, 3
98209689
 
#11

Protein Databank: TYT
mid: mol2, SDF, SMILES, flexibase
-2.01,6.59,-65.22,3,6,0, 328.368, 5
mid: mol2, SDF, SMILES, flexibase
-1.81,6.48,-43.55,4,6,0, 328.368, 6
hi: mol2, SDF, SMILES, flexibase
-1.27,4.61,-107.59,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.51,-109.57,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.8,-73.82,3,6,-1, 327.36, 5
98209688
 
#12

Protein Databank: TYT
mid: mol2, SDF, SMILES, flexibase
-2.01,6.32,-66.3,3,6,0, 328.368, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.3,-108.46,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.19,-111.41,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.48,-71.87,3,6,-1, 327.36, 5
lo: mol2, SDF, SMILES, flexibase
-2.01,5.72,-52.21,3,6,0, 328.368, 5
98209687
 
#13

Protein Databank: TYT
mid: mol2, SDF, SMILES, flexibase
-2.01,6.32,-66.44,3,6,0, 328.368, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.31,-110.97,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.19,-107.08,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.48,-71.23,3,6,-1, 327.36, 5
lo: mol2, SDF, SMILES, flexibase
-2.01,5.72,-50.66,3,6,0, 328.368, 5
98209686
 
#14

Protein Databank: TYT
mid: mol2, SDF, SMILES, flexibase
-2.01,6.59,-63.53,3,6,0, 328.368, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.63,-107,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.5,-109.29,2,6,-2, 326.352, 5
hi: mol2, SDF, SMILES, flexibase
-1.27,4.79,-75.16,3,6,-1, 327.36, 5
lo: mol2, SDF, SMILES, flexibase
-2.01,6.04,-52.35,3,6,0, 328.368, 5
58661559
 
#15

ChEMBL12: CHEMBL1236428
Protein Databank: TT
mid: mol2, SDF, SMILES, flexibase
-1.12,-2.71,-131.2,3,17,-2, 574.436, 3
lo: mol2, SDF, SMILES, flexibase
-1.12,-3.87,-46.64,4,17,-1, 575.444, 3
64417553
 
#16

ChEMBL12: CHEMBL1236406
DrugBank-experimental: DB08646
Protein Databank: TRW
mid: mol2, SDF, SMILES, flexibase
1.95,2.81,-46.45,7,6,1, 311.365, 6
mid: mol2, SDF, SMILES, flexibase
2.33,2.09,-51.75,6,6,-1, 309.349, 5
mid: mol2, SDF, SMILES, flexibase
1.95,2.52,-11.38,6,6,0, 310.357, 6
64479712
 
#17

ChEMBL12: CHEMBL1236284
Protein Databank: THD
mid: mol2, SDF, SMILES, flexibase
-2.91,1.65,-290.84,4,13,0, 482.348, 10
lo: mol2, SDF, SMILES, flexibase
-2.91,2.08,-235.26,5,13,0, 483.356, 10
lo: mol2, SDF, SMILES, flexibase
-5.42,2.23,-160.83,5,13,0, 484.364, 10
34106031
 
#18

ChEMBL12: CHEMBL1236233
Protein Databank: TDM
2361761
 
#19

eMolecules: 4568946, 46492609
AKOS: AKOS005494771, AKOS005643361
IBScreen: STOCK4S-16706
Mcule: MCULE-1159404862
Pharmeks: PHAR101931...22 total

ref: mol2, SDF, SMILES, flexibase
2.08,5.67,-58.98,0,8,-1, 453.475, 6
ref: mol2, SDF, SMILES, flexibase
4.94,6.79,-50.07,1,8,-1, 453.475, 7
mid: mol2, SDF, SMILES, flexibase
4.94,7.33,-15.42,2,8,0, 454.483, 7
lo: mol2, SDF, SMILES, flexibase
2.08,6.16,-16.44,1,8,0, 454.483, 6

Similar to: 34891272, 34891823, 34891876,
58655530
 
#20

ChEMBL12: CHEMBL1237012
Protein Databank: ZZC
PubChem: 44141918
ref: mol2, SDF, SMILES, flexibase
-4.00,-4.11,-137.52,6,18,-2, 541.303, 11
12959493
 
#21

Molport: MolPort-002-868-842
American Custom Chemicals Corp.: HCH0076220
KeyOrganics: 4M-061
Mcule: MCULE-7894289750
BindingDB.org: 33224...13 total

ref: mol2, SDF, SMILES, flexibase
5.11,9.15,-6.77,2,5,0, 344.205, 3
ref: mol2, SDF, SMILES, flexibase
5.11,7.77,-6.42,2,5,0, 344.205, 3
98209685
 
#22

Protein Databank: ZYG
ref: mol2, SDF, SMILES, flexibase
2.09,4.06,-74.67,6,17,-1, 734.824, 22
hi: mol2, SDF, SMILES, flexibase
2.09,5.92,-141.81,5,17,-2, 733.816, 22
lo: mol2, SDF, SMILES, flexibase
2.09,2.09,-35.52,7,17,0, 735.832, 22
98209684
 
#23

Protein Databank: ZYF
ref: mol2, SDF, SMILES, flexibase
3.38,8.7,-83.44,5,17,-1, 758.846, 23
hi: mol2, SDF, SMILES, flexibase
3.38,10.52,-166.48,4,17,-2, 757.838, 23
lo: mol2, SDF, SMILES, flexibase
3.38,6.73,-44.31,6,17,0, 759.854, 23
98209683
 
#24

Protein Databank: ZYA
ref: mol2, SDF, SMILES, flexibase
3.56,5.49,-18.12,3,7,0, 402.422, 10
95921404
 
#25

Protein Databank: ZVZ
ref: mol2, SDF, SMILES, flexibase
3.07,10.58,-40.79,2,7,1, 442.543, 7
mid: mol2, SDF, SMILES, flexibase
3.07,12.82,-105.99,3,7,2, 443.551, 7
mid: mol2, SDF, SMILES, flexibase
3.07,12.5,-52.41,2,7,1, 442.543, 7
mid: mol2, SDF, SMILES, flexibase
3.07,10.39,-18.68,1,7,0, 441.535, 7
98209682
 
#26

Protein Databank: ZVW
ref: mol2, SDF, SMILES, flexibase
6.08,14.91,-16.16,1,6,0, 562.564, 11
95920890
 
#27

Protein Databank: ZT2
ref: mol2, SDF, SMILES, flexibase
2.37,9.15,-56.46,0,5,-1, 307.281, 2
98209681
 
#28

Protein Databank: ZSW
ref: mol2, SDF, SMILES, flexibase
3.12,14.54,-87.56,2,9,-1, 509.579, 13
mid: mol2, SDF, SMILES, flexibase
3.12,12.76,-108.7,1,9,-2, 508.571, 13
98209680
 
#29

Protein Databank: ZSV
ref: mol2, SDF, SMILES, flexibase
3.37,15.21,-90.33,2,10,-1, 573.622, 14
mid: mol2, SDF, SMILES, flexibase
3.37,13.45,-113.21,1,10,-2, 572.614, 14
13513777
 
#30

Biocyc via PubChem: 6-PYRUVOYL-5678-TETRAHYDROPTERIN
Bovine Metabolome: BMDB01195
ChEBI: CHEBI:17804
ChemDB: 6916191
E. coli Metabolome Database: ECMDB01195...16 total

ref: mol2, SDF, SMILES, flexibase
-1.52,-1.11,-23.66,5,8,0, 237.219, 2
hi: mol2, SDF, SMILES, flexibase
-1.84,-0.36,-66.23,4,8,-1, 236.211, 2
98209679
 
#31

Protein Databank: ZSN
SureChEMBL: SCHEMBL15271421
ref: mol2, SDF, SMILES, flexibase
-2.31,-3.48,-44.42,5,6,0, 133.107, 2
mid: mol2, SDF, SMILES, flexibase
-2.31,-3.28,-53.26,4,6,-1, 132.099, 2
98209678
 
#32

Protein Databank: ZRA
ref: mol2, SDF, SMILES, flexibase
1.34,-0.56,-58.42,8,9,1, 398.459, 13
98209677
 
#33

Protein Databank: ZRA
ref: mol2, SDF, SMILES, flexibase
1.34,-0.56,-57.34,8,9,1, 398.459, 13
98209676
 
#34

Protein Databank: ZPZ
ref: mol2, SDF, SMILES, flexibase
2.34,4.83,-31.63,4,12,0, 652.749, 13
98209675
 
#35

Protein Databank: ZPY
ref: mol2, SDF, SMILES, flexibase
3.21,9.7,-31.86,3,12,0, 679.771, 15
98209674
 
#36

Protein Databank: ZPX
ref: mol2, SDF, SMILES, flexibase
3.07,8.13,-27.89,3,10,0, 607.708, 12
98209673
 
#37

Protein Databank: ZPH
ref: mol2, SDF, SMILES, flexibase
2.02,6.46,-30.35,3,6,0, 329.333, 9
98209672
 
#38

Protein Databank: ZPE
ref: mol2, SDF, SMILES, flexibase
9.44,24.56,-69.98,3,9,0, 687.94, 37
hi: mol2, SDF, SMILES, flexibase
9.44,24.17,-51,2,9,-1, 686.932, 37
98209671
 
#39

Protein Databank: ZPE
ref: mol2, SDF, SMILES, flexibase
9.44,24.43,-70.07,3,9,0, 687.94, 37
hi: mol2, SDF, SMILES, flexibase
9.44,24.03,-50.83,2,9,-1, 686.932, 37
98209670
 
#40

Protein Databank: ZPA
ref: mol2, SDF, SMILES, flexibase
-2.57,-7.41,-50.23,9,14,1, 600.667, 12
98209669
 
#41

Protein Databank: ZNB
ref: mol2, SDF, SMILES, flexibase
-4.11,-8.13,-61.96,10,21,1, 710.512, 9
lo: mol2, SDF, SMILES, flexibase
-4.11,-7.66,-97.39,11,21,2, 711.52, 9
58649721
 
#42

ChEMBL12: CHEMBL1236969
Protein Databank: ZMQ
58649719
 
#43

ChEMBL12: CHEMBL1236968
Protein Databank: ZMP
64436240
 
#44

ChEMBL12: CHEMBL1236967
Protein Databank: ZMO
98209668
 
#45

Protein Databank: ZMK
ref: mol2, SDF, SMILES, flexibase
0.02,4.48,-160.42,3,12,-2, 512.518, 19
mid: mol2, SDF, SMILES, flexibase
0.02,3.33,-68.14,4,12,-1, 513.526, 19
98209667
 
#46

Protein Databank: ZKD
ref: mol2, SDF, SMILES, flexibase
-5.00,-11.38,-162.18,7,19,-2, 621.407, 10
98209666
 
#47

Protein Databank: ZKD
ref: mol2, SDF, SMILES, flexibase
-5.00,-10.03,-146.9,7,19,-2, 621.407, 10
98209665
 
#48

Protein Databank: ZJ0
ref: mol2, SDF, SMILES, flexibase
5.97,9.83,-8.03,0,3,0, 292.419, 11
98209664
 
#49

Protein Databank: ZID
ref: mol2, SDF, SMILES, flexibase
-5.55,-3.79,-144.46,8,23,-1, 767.518, 13
98209663
 
#50

Protein Databank: ZG2
ref: mol2, SDF, SMILES, flexibase
4.72,10.24,-38.42,2,9,1, 515.638, 8
mid: mol2, SDF, SMILES, flexibase
4.72,9.81,-16.28,1,9,0, 514.63, 8
38906537
 
#51

Protein Databank: ZG1
SureChEMBL: SCHEMBL2772985
ref: mol2, SDF, SMILES, flexibase
1.85,4.95,-41.19,2,10,1, 426.501, 6
mid: mol2, SDF, SMILES, flexibase
1.85,4.52,-16.44,1,10,0, 425.493, 6
12502576
 
#52

Protein Databank: ZFB
PubChem: 57220937, 20256256, 57220938
SureChEMBL: SCHEMBL4323601, SCHEMBL4323606
ref: mol2, SDF, SMILES, flexibase
0.03,6.33,-51.51,1,6,1, 324.36, 8

Similar to: 35899301, 6096491,
98209662
 
#53

Protein Databank: ZEX
ref: mol2, SDF, SMILES, flexibase
8.91,18.68,-4.87,2,2,0, 568.886, 10
98209661
 
#54

Protein Databank: ZEX
ref: mol2, SDF, SMILES, flexibase
8.91,18.12,-4.42,2,2,0, 568.886, 10
98209660
 
#55

Protein Databank: ZEX
ref: mol2, SDF, SMILES, flexibase
8.91,18.64,-4.88,2,2,0, 568.886, 10
98209659
 
#56

Protein Databank: ZEX
ref: mol2, SDF, SMILES, flexibase
8.91,18.17,-4.45,2,2,0, 568.886, 10
3121805
 
#57

Chembo Pharma: KB-64433
Sigma Aldrich (Building Blocks): 657336|ALDRICH
Protein Databank: ZBR
ref: mol2, SDF, SMILES, flexibase
3.98,8.65,-3.67,0,0,0, 356.883, 3
98209658
 
#58

Protein Databank: ZAS
SureChEMBL: SCHEMBL3341912
ref: mol2, SDF, SMILES, flexibase
-4.55,-4.41,-51.69,5,11,1, 293.267, 3
34177510
 
#59

Protein Databank: ZAN
SureChEMBL: SCHEMBL8420565
ref: mol2, SDF, SMILES, flexibase
-3.73,-4.35,-371.18,5,18,-4, 502.166, 8
mid: mol2, SDF, SMILES, flexibase
-3.73,-5.51,-235.75,6,18,-3, 503.174, 8
98209657
 
#60

Protein Databank: Z9Z
ref: mol2, SDF, SMILES, flexibase
8.02,15.48,-16.73,3,10,0, 698.934, 18
lo: mol2, SDF, SMILES, flexibase
8.02,15.94,-47.64,4,10,1, 699.942, 18
44460277
 
#61

BindingDB.org: 50317603
ChEMBL12: CHEMBL1096812
ChEMBL12 10uM: CHEMBL1096812
ChEMBL19: CHEMBL1096812
Protein Databank: Z72...5 total

ref: mol2, SDF, SMILES, flexibase
5.71,7.96,-26.49,2,6,1, 422.288, 4
hi: mol2, SDF, SMILES, flexibase
5.51,9.82,-12.11,1,6,0, 421.28, 5
lo: mol2, SDF, SMILES, flexibase
5.71,8.44,-92.18,3,6,2, 423.296, 4
lo: mol2, SDF, SMILES, flexibase
5.51,10.28,-52.02,2,6,1, 422.288, 5
36387416
 
#62

ChEMBL12: CHEMBL1733861
ChEMBL19: CHEMBL1733861
Protein Databank: Z46
ref: mol2, SDF, SMILES, flexibase
1.41,2.24,-10,4,5,0, 222.292, 3

Similar to: 38204341, 8996572, 8996573,
33921629
 
#63

eMolecules: 6171415
Molport: MolPort-003-718-471
AKOS: AKOS001608573
ChemDiv: 2151-0506
Mcule: MCULE-6229759392...11 total

ref: mol2, SDF, SMILES, flexibase
4.94,6.45,-17.31,2,7,0, 375.793, 3
mid: mol2, SDF, SMILES, flexibase
4.94,7.46,-40.79,1,7,-1, 374.785, 3
mid: mol2, SDF, SMILES, flexibase
4.45,8.19,-93.72,0,7,-2, 373.777, 4
mid: mol2, SDF, SMILES, flexibase
4.94,7.77,-41.72,1,7,-1, 374.785, 3
hi: mol2, SDF, SMILES, flexibase
5.40,5.72,-89.4,0,7,-2, 373.777, 3
hi: mol2, SDF, SMILES, flexibase
5.40,6.28,-88.37,0,7,-2, 373.777, 3

Similar to: 39863778, 33793473, 33793474, 33907946, 33908980, ... 7 in total.
98209656
 
#64

Protein Databank: Z13
ref: mol2, SDF, SMILES, flexibase
4.96,10.41,-52.39,1,1,1, 332.267, 5
hi: mol2, SDF, SMILES, flexibase
4.96,9.55,-6.39,0,1,0, 331.259, 5
hi: mol2, SDF, SMILES, flexibase
4.96,8.85,-6.22,0,1,0, 331.259, 5
98209655
 
#65

Protein Databank: Z0A
ref: mol2, SDF, SMILES, flexibase
-0.86,0.6,-51.67,4,4,1, 199.274, 5
98209654
 
#66

Protein Databank: Z01
ref: mol2, SDF, SMILES, flexibase
-1.90,0.88,-45.64,4,5,0, 188.227, 4
hi: mol2, SDF, SMILES, flexibase
-1.90,0.53,-48.41,3,5,-1, 187.219, 4
98209653
 
#67

Protein Databank: YUG
ref: mol2, SDF, SMILES, flexibase
6.49,7.12,-4.83,1,2,0, 501.794, 2
mid: mol2, SDF, SMILES, flexibase
6.49,7.87,-36.63,0,2,-1, 500.786, 2
98209652
 
#68

Protein Databank: YPZ
ref: mol2, SDF, SMILES, flexibase
-0.81,3.88,-72.55,4,7,-1, 300.294, 5
mid: mol2, SDF, SMILES, flexibase
-0.81,3.59,-106.1,3,7,-2, 299.286, 5
98209651
 
#69

BindingDB.org: 50018822
Protein Databank: YPW
ref: mol2, SDF, SMILES, flexibase
2.04,2.61,-14.96,3,8,0, 397.41, 6
98209650
 
#70

Protein Databank: YPR
SureChEMBL: SCHEMBL3052280, SCHEMBL4981224
ref: mol2, SDF, SMILES, flexibase
1.84,8.56,-71.3,3,6,1, 365.409, 5
hi: mol2, SDF, SMILES, flexibase
1.84,7.28,-52.08,2,6,0, 364.401, 5
95921427
 
#71

Protein Databank: YNE
SureChEMBL: SCHEMBL15028243
ref: mol2, SDF, SMILES, flexibase
2.31,6.53,-49.06,2,7,1, 424.55, 5
lo: mol2, SDF, SMILES, flexibase
2.31,6.66,-80.88,3,7,2, 425.558, 5
36447251
 
#72

ChEMBL12: CHEMBL1236907
Protein Databank: YMP
PubChem: 11799824
ref: mol2, SDF, SMILES, flexibase
-1.94,-3.76,-76.3,9,15,0, 509.416, 8
mid: mol2, SDF, SMILES, flexibase
-1.94,-4.07,-62.3,8,15,-1, 508.408, 8

Similar to: 38138162, 38138163, 28766063, 28766061, 31414372, ... 9 in total.
53683337
 
#73

ChEMBL12: CHEMBL1236906
DrugBank-experimental: DB08759
Protein Databank: YML
PubChem: 46937177
ref: mol2, SDF, SMILES, flexibase
-1.62,0.76,-46.49,2,5,-1, 265.266, 8

Similar to: 38792233,
35968648
 
#74

Protein Databank: YM2
ref: mol2, SDF, SMILES, flexibase
3.65,11.2,-17.96,0,7,0, 410.518, 11
mid: mol2, SDF, SMILES, flexibase
3.65,11.65,-43.66,1,7,1, 411.526, 11
16052422
 
#75

ChEMBL12: CHEMBL1236903
Protein Databank: YLY
PubChem: 16741244
ref: mol2, SDF, SMILES, flexibase
-1.70,-1.07,-85.29,9,17,0, 586.543, 13
mid: mol2, SDF, SMILES, flexibase
-1.70,-0.76,-111.54,10,17,1, 587.551, 13
hi: mol2, SDF, SMILES, flexibase
-1.70,-2.49,-65.9,8,17,-1, 585.535, 13
98209649
 
#76

Protein Databank: YLP
ref: mol2, SDF, SMILES, flexibase
-1.47,-0.22,-65.48,7,16,-1, 530.455, 13
mid: mol2, SDF, SMILES, flexibase
-1.47,0.12,-75.67,8,16,0, 531.463, 13
98209648
 
#77

Protein Databank: YLC
ref: mol2, SDF, SMILES, flexibase
-1.46,0.43,-63.05,7,16,-1, 542.466, 13
mid: mol2, SDF, SMILES, flexibase
-1.46,0.73,-75.65,8,16,0, 543.474, 13
98209647
 
#78

Protein Databank: YLB
ref: mol2, SDF, SMILES, flexibase
-0.91,0.55,-65.36,7,16,-1, 544.482, 14
mid: mol2, SDF, SMILES, flexibase
-0.91,0.89,-75.44,8,16,0, 545.49, 14
98209646
 
#79

Protein Databank: YLA
ref: mol2, SDF, SMILES, flexibase
-1.44,-0.18,-65.42,7,17,-1, 556.449, 14
mid: mol2, SDF, SMILES, flexibase
-1.44,0.17,-76.87,8,17,0, 557.457, 14
98209645
 
#80

BindingDB.org: 50022663
Protein Databank: YL3
SureChEMBL: SCHEMBL15743262
ref: mol2, SDF, SMILES, flexibase
2.38,5.66,-44.94,2,6,-1, 334.317, 4
mid: mol2, SDF, SMILES, flexibase
2.38,6.76,-131.49,1,6,-2, 333.309, 4
98209644
 
#81

Protein Databank: YL2
SureChEMBL: SCHEMBL15743404
ref: mol2, SDF, SMILES, flexibase
0.99,5.82,-244.23,2,9,-3, 438.318, 6
mid: mol2, SDF, SMILES, flexibase
0.99,4.71,-116.25,3,9,-2, 439.326, 6
hi: mol2, SDF, SMILES, flexibase
0.99,6.93,-412.03,1,9,-4, 437.31, 6
98209643
 
#82

Protein Databank: YKR
ref: mol2, SDF, SMILES, flexibase
-1.36,-4.29,-49.04,6,6,1, 270.305, 4
mid: mol2, SDF, SMILES, flexibase
-1.36,-4.67,-8.7,5,6,0, 269.297, 4
98209642
 
#83

Protein Databank: YJ9
ref: mol2, SDF, SMILES, flexibase
3.44,10.03,-22.27,2,7,0, 568.017, 8
mid: mol2, SDF, SMILES, flexibase
3.44,10.09,-22.65,2,7,0, 568.017, 8
98209641
 
#84

Protein Databank: YJ8
ref: mol2, SDF, SMILES, flexibase
3.62,10.13,-21.39,2,7,0, 625.916, 7
mid: mol2, SDF, SMILES, flexibase
3.62,10.17,-21.86,2,7,0, 625.916, 7
98209640
 
#85

Protein Databank: YJ2
ref: mol2, SDF, SMILES, flexibase
3.35,9.65,-21.64,2,7,0, 578.916, 7
mid: mol2, SDF, SMILES, flexibase
3.35,9.71,-22.06,2,7,0, 578.916, 7
49680270
 
#86

eMolecules: 4527620
BindingDB.org: 50299823
ChEMBL12: CHEMBL584303, CHEMBL567426
ChEMBL12 10uM: CHEMBL567426, CHEMBL584303
ChEMBL19: CHEMBL567426...9 total

ref: mol2, SDF, SMILES, flexibase
6.27,14.37,-13.95,0,5,0, 536.227, 2
lo: mol2, SDF, SMILES, flexibase
6.27,14.89,-12.25,1,5,0, 537.235, 2

Similar to: 44718110,
95921207
 
#87

Protein Databank: YI3
ref: mol2, SDF, SMILES, flexibase
7.05,9.16,-5.3,3,3,0, 460.743, 9
5886063
 
#88

TimTec: ST50554092
ChemDB: 5021359, 7600939
Leadscope via PubChem: LS-127159
Protein Databank: YH7
PubChem: 22138384...7 total

ref: mol2, SDF, SMILES, flexibase
0.95,1.8,-50.85,3,5,-1, 166.189, 0
mid: mol2, SDF, SMILES, flexibase
0.22,2.08,-24,4,5,0, 167.197, 0
mid: mol2, SDF, SMILES, flexibase
0.22,2.11,-23.03,4,5,0, 167.197, 0
mid: mol2, SDF, SMILES, flexibase
0.22,2.04,-34.14,4,5,0, 167.197, 0
hi: mol2, SDF, SMILES, flexibase
-1.12,2.33,-39.26,3,5,-1, 166.189, 0
hi: mol2, SDF, SMILES, flexibase
-1.12,2.34,-38.24,3,5,-1, 166.189, 0
hi: mol2, SDF, SMILES, flexibase
0.95,1.7,-60.12,3,5,-1, 166.189, 0
98209639
 
#89

Protein Databank: YH4
ref: mol2, SDF, SMILES, flexibase
1.54,6.03,-16.8,4,7,0, 315.358, 4
mid: mol2, SDF, SMILES, flexibase
1.54,5.95,-15.21,4,7,0, 315.358, 4
hi: mol2, SDF, SMILES, flexibase
2.00,4.58,-52.4,3,7,-1, 314.35, 4
98209638
 
#90

Protein Databank: YH3
ref: mol2, SDF, SMILES, flexibase
1.56,6.03,-17.24,4,7,0, 315.358, 4
mid: mol2, SDF, SMILES, flexibase
1.56,5.95,-15.81,4,7,0, 315.358, 4
hi: mol2, SDF, SMILES, flexibase
2.02,4.58,-52.47,3,7,-1, 314.35, 4
98209637
 
#91

Protein Databank: YGP
ref: mol2, SDF, SMILES, flexibase
-1.52,-0.24,-67.36,6,15,-1, 483.354, 6
5889210
 
#92

Protein Databank: YF3
ref: mol2, SDF, SMILES, flexibase
-0.10,2.9,-41.45,4,4,1, 213.33, 4
mid: mol2, SDF, SMILES, flexibase
-0.10,1.67,-5.14,3,4,0, 212.322, 4
lo: mol2, SDF, SMILES, flexibase
-0.10,3.33,-98.96,5,4,2, 214.338, 4

Similar to: 5839322, 1707069,
43019712
 
#93

BindingDB.org: 35283, 50296258
ChEMBL12: CHEMBL551991, CHEMBL563705
ChEMBL12 10uM: CHEMBL563705, CHEMBL551991
ChEMBL19: CHEMBL551991
Protein Databank: YET...9 total

ref: mol2, SDF, SMILES, flexibase
1.79,14.53,-17.01,2,9,0, 436.516, 6
mid: mol2, SDF, SMILES, flexibase
1.79,14.01,-52.79,1,9,-1, 435.508, 6
mid: mol2, SDF, SMILES, flexibase
1.79,13.95,-49.88,1,9,-1, 435.508, 6
mid: mol2, SDF, SMILES, flexibase
1.79,14.03,-17.3,2,9,0, 436.516, 6
mid: mol2, SDF, SMILES, flexibase
1.79,13.26,-16.27,2,9,0, 436.516, 6

Similar to: 3955585,
98209636
 
#94

Protein Databank: YEN
ref: mol2, SDF, SMILES, flexibase
-1.87,-1.87,-224.84,7,16,-3, 556.445, 16
mid: mol2, SDF, SMILES, flexibase
-1.87,-3.01,-123.59,8,16,-2, 557.453, 16
98209635
 
#95

Protein Databank: YCO
ref: mol2, SDF, SMILES, flexibase
0.06,-0.55,-228.83,1,11,-3, 394.256, 4
mid: mol2, SDF, SMILES, flexibase
0.06,-1.71,-116.62,2,11,-2, 395.264, 4
mid: mol2, SDF, SMILES, flexibase
-0.39,1.23,-153.54,2,11,-2, 395.264, 4
lo: mol2, SDF, SMILES, flexibase
-0.39,-0.75,-66.02,3,11,-1, 396.272, 4
98209634
 
#96

Protein Databank: YAP
ref: mol2, SDF, SMILES, flexibase
-1.18,-0.75,-58.64,7,15,-1, 509.392, 9
lo: mol2, SDF, SMILES, flexibase
-1.18,-0.44,-67.42,8,15,0, 510.4, 9
53685061
 
#97

BindingDB.org: 30504
ChEMBL12: CHEMBL477014, CHEMBL514843
ChEMBL19: CHEMBL477014, CHEMBL514843
Protein Databank: YAK
mid: mol2, SDF, SMILES, flexibase
1.60,3.77,-54.87,1,10,-1, 533.583, 5
hi: mol2, SDF, SMILES, flexibase
2.19,3.89,-217.49,0,10,-3, 531.567, 5
lo: mol2, SDF, SMILES, flexibase
1.60,3.28,-48.44,1,10,-1, 533.583, 5
lo: mol2, SDF, SMILES, flexibase
1.60,3.87,-32.23,1,10,0, 533.583, 5
98209633
 
#98

Protein Databank: YA2
ref: mol2, SDF, SMILES, flexibase
8.10,9.78,-5.03,3,3,0, 486.781, 10
98209632
 
#99

BindingDB.org: 50013612
Protein Databank: YA1
ref: mol2, SDF, SMILES, flexibase
7.37,9.58,-4.99,3,3,0, 472.754, 9
98209631
 
#100

Protein Databank: Y9Z
ref: mol2, SDF, SMILES, flexibase
-4.24,-2.78,-143.7,6,18,-2, 526.292, 10

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 = 824 ) limit 0,100

Smiles were