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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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967327
 
#1

CCP W191G binders: MFCD00006400
ChemMol: 83601140, 1201332, 42307671, 44008658
eMolecules: 477189
Acros Organics: 10456
ACT Chemical BB: ACT09740...142 total

ref: mol2, SDF, SMILES, flexibase
0.35,0.61,-4.67,2,2,0, 94.117, 0
mid: mol2, SDF, SMILES, flexibase
0.35,0.89,-28.56,3,2,1, 95.125, 0
335002
 
#2

CCP W191G binders: MFCD00955860
eMolecules: 2357710
Florida Heterocyclic Compounds: 724
Mcule: MCULE-7467812000, MCULE-4555031146
Molport BB: MolPort-003-802-527...24 total

ref: mol2, SDF, SMILES, flexibase
-1.34,2.6,-26.32,2,2,1, 109.152, 0

Similar to: 39120794,
1715414
 
#3

CCP W191G binders: N/A
NCI Plated 2007: 126826
BindingDB.org: 50016811
ChEMBL12: CHEMBL1232387
ChemDB: 5138975...13 total

ref: mol2, SDF, SMILES, flexibase
-2.58,1.61,-26.81,0,1,1, 114.193, 0
1726982
 
#4

CCP W191G binders: N/A
BindingDB.org: 50016813
ChEMBL12: CHEMBL1230156
ChemDB: 5156520
IBM Patent Data: 136182093...17 total

ref: mol2, SDF, SMILES, flexibase
-2.80,3.71,-27.71,0,1,1, 100.166, 0
3206947
 
#5

CCP W191G binders: N/A
Florida Heterocyclic Compounds: 20617
ChEMBL12: CHEMBL1236337
ChemDB: 4677291
Protein Databank: TMZ...14 total

ref: mol2, SDF, SMILES, flexibase
-2.36,4.92,-25.91,0,1,1, 128.22, 0

Similar to: 39021511,
6520022
 
#6

CCP W191G binders: N/A
BOC Sciences BB (Depleted): 151200-14-5
PubChem: 70034930, 21567512, 11472750, 24763701, 67792595, 23105208, 69228634, 45376396, 67490845, 20872522, 67328335, 69722875, 66832321, 66664334, 57507721, 444235, 23182048, 16664865, 69255676, 69022215, 19428780, 67414128, 67119967, 66880350, 66770231, 66616906, 60030519, 11788523, 11298140, 56649793, 69255484, 9925362, 69016869, 25185085, 67349944, 53360179, 69535049, 66713946
SureChEMBL: SCHEMBL1644310, SCHEMBL2670191, SCHEMBL3009509, SCHEMBL4379038, SCHEMBL5697827, SCHEMBL2234931, SCHEMBL7251571, SCHEMBL15575250, SCHEMBL185827, SCHEMBL9198901, SCHEMBL893394, SCHEMBL1570609, SCHEMBL12496548, SCHEMBL15527631, SCHEMBL3420445, SCHEMBL187004, SCHEMBL693974
ref: mol2, SDF, SMILES, flexibase
-3.55,4.31,-29.17,1,2,1, 83.114, 0

Similar to: 6165925,
160217
 
#7

CCP W191G binders: MFCD00044168
eMolecules: 6760870
AKOS: AKOS005433749
Chembo Pharma: KB-163933
Florida Heterocyclic Compounds: 803...24 total

ref: mol2, SDF, SMILES, flexibase
-2.36,4.73,-24.41,0,1,1, 128.22, 0
967391
 
#8

CCP W191G binders: MFCD00006113
ChemMol: 44009475, 1033390
A&J Pharmtech: AJ-02382
Acros Organics: 11240
AK Scientific: Y7473...60 total

ref: mol2, SDF, SMILES, flexibase
-0.75,-0.55,-6.24,4,4,0, 110.12, 0
lo: mol2, SDF, SMILES, flexibase
-0.75,-4.42,-28.77,5,4,1, 111.128, 0
1593930
 
#9

Amidohydrolase AH-EFI: 4-aminopyrimidine
CCP W191G binders: MFCD00006112
ChemMol: 44016730, 97800345, 83603652, 30203759, 2101246, 44014395, 30113344, 44031247, 44500241
Acorn PharmaTech: ACN-S003259
Acros Organics: 34507...133 total

ref: mol2, SDF, SMILES, flexibase
-0.38,1.3,-5.6,2,3,0, 95.105, 0
lo: mol2, SDF, SMILES, flexibase
-0.38,-2.13,-30.79,3,3,1, 96.113, 0

Similar to: 39052193,
158595
 
#10

CCP W191G binders: MFCD00006442
ChemMol: 83603653, 30113509, 96707602, 44003271
eMolecules: 482966
Molport: MolPort-023-221-301
Acros Organics: 16611...108 total

ref: mol2, SDF, SMILES, flexibase
-0.01,0.05,-5.97,1,2,0, 109.128, 1
lo: mol2, SDF, SMILES, flexibase
-0.01,0.33,-31.93,2,2,1, 110.136, 1

Similar to: 33791757,
8283844
 
#11

CCP W191G binders: MFCD00005190
ChemMol: 1036055, 44009416
eMolecules: 529007
Scientific Exchange (make on demand): Z-098445
Acros Organics: 12700...196 total

ref: mol2, SDF, SMILES, flexibase
0.01,2.47,-28.07,2,2,1, 83.114, 0
mid: mol2, SDF, SMILES, flexibase
0.01,1.98,-6.74,1,2,0, 82.106, 0
4555707
 
#12

CCP W191G binders: MFCD00005193
ChemMol: 30101694, 44002155
eMolecules: 475910
Molport: MolPort-016-891-219
Alfa-Aesar: A15798...77 total

ref: mol2, SDF, SMILES, flexibase
0.81,3.61,-26.38,2,2,1, 111.168, 1
ref: mol2, SDF, SMILES, flexibase
0.81,3.64,-26.38,2,2,1, 111.168, 1
mid: mol2, SDF, SMILES, flexibase
0.81,3.2,-6.33,1,2,0, 110.16, 1
mid: mol2, SDF, SMILES, flexibase
0.81,3.21,-6.68,1,2,0, 110.16, 1

Similar to: 39132617,
5853223
 
#13

CCP W191G binders: MFCD00005297
ChEMBL12: CHEMBL1234859
ChemDB: 6916032
Protein Databank: NVI
PubChem: 68296257...24 total

ref: mol2, SDF, SMILES, flexibase
-3.24,5.09,-28.81,1,2,1, 95.125, 1

Similar to: 8294952, 33835591,
2509361
 
#14

CCP W191G binders: MFCD03659700
ChemMol: 44005142, 30106126
eMolecules: 720138, 1014153
Molport: MolPort-000-004-187
Acorn PharmaTech: ACN-P000768...66 total

ref: mol2, SDF, SMILES, flexibase
-0.63,-1.29,-7.25,2,3,0, 98.105, 1
mid: mol2, SDF, SMILES, flexibase
-0.63,-0.82,-29.61,3,3,1, 99.113, 1

Similar to: 34440901,
5438431
 
#15

CCP W191G binders: MFCD00005329
ChemMol: 83600493, 1031177, 96705354
eMolecules: 534504
Acros Organics: 10410
AK Scientific: 9210AB...138 total

ref: mol2, SDF, SMILES, flexibase
0.70,1.22,-5.3,2,2,0, 114.173, 0
lo: mol2, SDF, SMILES, flexibase
0.70,1.68,-25.61,3,2,1, 115.181, 0

Similar to: 6391992, 4198792,
1799
 
#16

CCP W191G binders: MFCD00006407
ChemMol: 1202882, 2100211, 44004227, 30104752
eMolecules: 521080
Scientific Exchange (make on demand): F-393638
TCM Database @ Taiwan: 45035...119 total

ref: mol2, SDF, SMILES, flexibase
0.04,0.03,-6.16,1,2,0, 109.128, 1
lo: mol2, SDF, SMILES, flexibase
0.04,0.5,-31.55,2,2,1, 110.136, 1
1661391
 
#17

Amidohydrolase AH-EFI: "2,4-diaminopyrimidi, "2,6-diaminopyrimidi
CCP W191G binders: MFCD00038023
ChemMol: 1033389
Molport: MolPort-002-472-891
AK Scientific: W3404...79 total

ref: mol2, SDF, SMILES, flexibase
-0.58,0.67,-6.43,4,4,0, 110.12, 0
mid: mol2, SDF, SMILES, flexibase
-0.58,0.99,-29.47,5,4,1, 111.128, 0
mid: mol2, SDF, SMILES, flexibase
-0.58,-2.76,-29.21,5,4,1, 111.128, 0
6096244
 
#18

CCP W191G binders: MFCD00008106
ChemMol: 1202905, 44016476, 98000584, 44022624
eMolecules: 480615, 888977
Molport: MolPort-000-871-513, MolPort-002-476-813, MolPort-001-766-014
Acros Organics: 42723...514 total

ref: mol2, SDF, SMILES, flexibase
1.12,2.53,-42.69,3,1,1, 108.164, 1
4789977
 
#19

CCP W191G binders: MFCD00001380
ChemMol: 44006684, 83602438
Molport: MolPort-000-871-509
Acros Organics: 11159
AK Scientific: X4023...155 total

ref: mol2, SDF, SMILES, flexibase
0.59,1.52,-39.17,3,1,1, 86.158, 0
hi: mol2, SDF, SMILES, flexibase
-2.33,-6.61,-47.21,5,5,1, 175.208, 0

Similar to: 5848806,
158761
 
#20

CCP W191G binders: MFCD01529872
ChemMol: 97802027, 83601842
eMolecules: 720302
Scientific Exchange (make on demand): M-044228
Acros Organics: 45145...108 total

ref: mol2, SDF, SMILES, flexibase
0.71,1.45,-43,3,1,1, 114.193, 1
161834
 
#21

CCP W191G binders: MFCD01940341
eMolecules: 36760373, 721727
Molport: MolPort-005-980-895
AKOS: AKOS015996731
Aldrich CPR: CDS015121|ALDRICH...43 total

ref: mol2, SDF, SMILES, flexibase
-0.09,1.3,-30.1,4,2,1, 127.192, 1
2141055
 
#22

CCP W191G binders: MFCD00006043
eMolecules: 480557
Molport: MolPort-001-763-926
Ark Pharm Building Blocks: AK-63758
Chembo Pharma: KB-24595...35 total

ref: mol2, SDF, SMILES, flexibase
0.68,1.28,-28.03,3,2,1, 99.157, 0
599985
 
#23

Amidohydrolase AH-EFI: 4-aminopyridine
CCP W191G binders: MFCD00006439
ChemMol: 1201333, 44008640
Scientific Exchange (make on demand): M-142610
TCM Database @ Taiwan: 29598...186 total

ref: mol2, SDF, SMILES, flexibase
-0.28,1.07,-28.7,3,2,1, 95.125, 0
hi: mol2, SDF, SMILES, flexibase
-0.28,0.59,-4.62,2,2,0, 94.117, 0
164000
 
#24

CCP W191G binders: MFCD00006401
ChemMol: 1201412, 44007476, 96707598, 83601175
eMolecules: 498389
Acorn PharmaTech: ACN-S003268
Acros Organics: 11239...109 total

ref: mol2, SDF, SMILES, flexibase
-0.24,-0.81,-27.92,5,3,1, 110.14, 0
hi: mol2, SDF, SMILES, flexibase
-0.24,-1.27,-5.38,4,3,0, 109.132, 0

Similar to: 39120797,
149580
 
#25

CCP W191G binders: MFCD00006321
ChemMol: 97806472, 44001738, 1201316, 30101320
eMolecules: 476981
Scientific Exchange (make on demand): F-434630
Acros Organics: 15386...130 total

ref: mol2, SDF, SMILES, flexibase
0.92,2.63,-27.41,3,2,1, 109.152, 0
hi: mol2, SDF, SMILES, flexibase
0.92,2.15,-4.55,2,2,0, 108.144, 0

Similar to: 2582068,
333587
 
#26

Amidohydrolase AH-EFI: "2,6-diaminopyridine
CCP W191G binders: MFCD00006329
ChemMol: 30100664, 44000591
eMolecules: 498383
Molport: MolPort-001-684-113...116 total

ref: mol2, SDF, SMILES, flexibase
0.35,0.7,-26,5,3,1, 110.14, 0
895354
 
#27

CCP W191G binders: MFCD00011732
ChemMol: 30109463, 44032176, 1201371, 44007070, 97806686, 44014864, 1201317
L99A non-binders: PYRIDINE
Acros Organics: 17701, 18367, 22228, 35148, 13178, 41853, 29086, 44790, 42713, 16657, 33942, 41854, 39680, 18007, 44213, 30248, 21456, 36442, 38656, 13287
AK Scientific: O995...2841 total

ref: mol2, SDF, SMILES, flexibase
0.70,2.74,-3.95,0,1,0, 79.102, 0
lo: mol2, SDF, SMILES, flexibase
0.70,3.2,-29.69,1,1,1, 80.11, 0
164683
 
#28

CCP W191G binders: MFCD00042582
ChemMol: 44003349, 1032390, 83602867, 1033692, 1033980
Acros Organics: 26479
AK Scientific: X3083
Alfa-Aesar: B22145...56 total

ref: mol2, SDF, SMILES, flexibase
1.34,-0.38,-7.32,2,2,0, 128.102, 0
901039
 
#29

CCP W191G binders: MFCD00005183
ChemMol: 83602367, 44016455
eMolecules: 514577
Acros Organics: 12202, 30187, 18898, 39674
AK Scientific: 7275AA...1024 total

ref: mol2, SDF, SMILES, flexibase
-0.07,2.14,-6.64,1,2,0, 68.079, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,2.68,-31.31,2,2,1, 69.087, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,3.75,-4.16,2,2,0, 69.087, 0
6567696
 
#30

CCP W191G binders: N/A
ChEMBL12: CHEMBL1234438
ChemDB: 6915801
Protein Databank: MPI
PubChem: 20405256...8 total

ref: mol2, SDF, SMILES, flexibase
-2.44,1.41,-26.48,1,2,1, 119.147, 0

Similar to: 409233,
331902
 
#31

CCP W191G binders: MFCD00005585
ChemMol: 96700144, 44002015
eMolecules: 479591
Acros Organics: 18642
AF ChemPharm: CP/3V-015...567 total

ref: mol2, SDF, SMILES, flexibase
1.43,4.16,-8.41,1,2,0, 118.139, 0
17886255
 
#32

CCP W191G binders: aniline, MFCD00007629
eMolecules: 477532
Molport: MolPort-001-770-218, MolPort-002-501-700, MolPort-002-720-761, MolPort-000-871-542
Acros Organics: 22173, 42342, 15819, 15841
AK Scientific: L974...875 total

ref: mol2, SDF, SMILES, flexibase
1.01,2.37,-2.57,2,1,0, 93.129, 0
5133329
 
#33

CCP W191G binders: MFCD00002143
Molport: MolPort-000-871-946
TCM Database @ Taiwan: tcm03_006770, 26335
Acros Organics: 18078, 32711, 22175, 32712, 14934, 32710, 38861
AK Scientific: W3042...2578 total

ref: mol2, SDF, SMILES, flexibase
1.46,1.63,-3.7,1,1,0, 94.113, 0
896153
 
#34

CCP W191G binders: MFCD00006736
ChemMol: 1203608
eMolecules: 483237
Molport: MolPort-000-883-590
Acros Organics: 22114...903 total

ref: mol2, SDF, SMILES, flexibase
1.94,4.88,-6.45,0,1,0, 129.162, 0
lo: mol2, SDF, SMILES, flexibase
1.94,5.31,-29.1,1,1,1, 130.17, 0

Similar to: 5162032, 5162197, 39047179, 39050376, ... 4 in total.
331602
 
#35

CCP W191G binders: MFCD04037274
ChEMBL12: CHEMBL1229854
ChemDB: 6421871
Protein Databank: 275
PubChem: 817614...6 total

ref: mol2, SDF, SMILES, flexibase
-2.88,-0.01,-24.91,2,2,1, 123.179, 0
1511101
 
#36

Amidohydrolase AH-EFI: "2,4,6-triaminopyrim
CCP W191G binders: MFCD00006100
ChemMol: 30115826, 1033417, 44009484
eMolecules: 532568
Scientific Exchange (make on demand): X-048228...80 total

ref: mol2, SDF, SMILES, flexibase
-0.75,-0.57,-6.97,6,5,0, 125.135, 0
mid: mol2, SDF, SMILES, flexibase
-0.75,-0.26,-27.4,7,5,1, 126.143, 0
158990
 
#37

CCP W191G binders: MFCD00030439
ChemMol: 96705394, 1036047, 44010478, 30117319
A&J Pharmtech: AJ-00371
Acorn PharmaTech: ACN-C000850
Acros Organics: CC23604...67 total

ref: mol2, SDF, SMILES, flexibase
-0.82,3.35,-10.72,0,3,0, 110.116, 1
mid: mol2, SDF, SMILES, flexibase
-0.82,3.82,-37.93,1,3,1, 111.124, 1
403175
 
#38

CCP W191G binders: MFCD00673022
ChemMol: 83601254, 44013913, 1203106
TCM Database @ Taiwan: 42246, tcm03_005457
Acros Organics: 39308
AK Scientific: W8131...69 total

ref: mol2, SDF, SMILES, flexibase
0.92,2.01,-4.79,0,2,0, 109.128, 1
lo: mol2, SDF, SMILES, flexibase
0.92,2.29,-31.11,1,2,1, 110.136, 1

Similar to: 34467103, 39255897,
29786463
 
#39

CCP W191G binders: 22694-96-8
ChemMol: 1037579
AK Scientific: L046
Aldrich CPR: CDS001470|ALDRICH
Alfa-Aesar: B22228...25 total

ref: mol2, SDF, SMILES, flexibase
1.18,-0.81,-4.89,0,2,0, 113.16, 0
2558006
 
#40

CCP W191G binders: MFCD00210068
American Custom Chemicals Corp.: POL0000773
Florida Heterocyclic Compounds: 1463
Labotest: LT03329978
Sigma Aldrich (Building Blocks): 69701|ALDRICH...35 total

ref: mol2, SDF, SMILES, flexibase
-2.59,5.55,-25.7,0,1,1, 120.175, 1
1090563
 
#41

CCP W191G binders: MFCD00008289
ChemMol: 80101110, 1030171, 44010013
eMolecules: 480996
Molport: MolPort-000-935-437
Scientific Exchange (make on demand): M-872081...191 total

ref: mol2, SDF, SMILES, flexibase
1.50,4.4,-37.31,2,1,1, 122.191, 2

Similar to: 6580051, 33798361, 39351735,
1433065
 
#42

CCP W191G binders: 81303-69-7
AK Scientific: 0061AF
AKOS: AKOS008108128
Apexmol Building Blocks: AM806532
Bosche Scientific: C13017...34 total

ref: mol2, SDF, SMILES, flexibase
1.19,1.87,-29.91,4,2,1, 113.184, 1
158567
 
#43

CCP W191G binders: MFCD02677708
eMolecules: 720026
Molport: MolPort-019-930-984
Scientific Exchange (make on demand): F-452264
Acros Organics: CC02713...54 total

ref: mol2, SDF, SMILES, flexibase
0.34,1.99,-44.31,3,2,1, 111.168, 1
967454
 
#44

CCP W191G binders: indoline
ChemMol: 44006693, 2000374, 30108976
eMolecules: 522799
Molport: MolPort-001-769-771
Scientific Exchange (make on demand): K-041773...209 total

ref: mol2, SDF, SMILES, flexibase
1.79,3.68,-3.15,1,1,0, 119.167, 0

Similar to: 21812090, 32108089, 36974309, 37116746, ... 4 in total.
1891070
 
#45

CCP W191G binders: 165383-72-2
Tetrahedron Building Blocks: TS45483
Toronto Research Chemicals: I425500
Tractus: TRA0030533
AKOS BB (make-on-demand): AKOS015910210...15 total

ref: mol2, SDF, SMILES, flexibase
0.93,-2.38,-28.78,3,2,1, 113.184, 0
6520108
 
#46

CCP W191G binders: MFCD00005294
PubChem: 68470407, 66713086, 17841255, 24941640, 68982706, 67387656, 57434303, 22048263, 19688906, 68470970, 67149138, 444800, 22419339
SureChEMBL: SCHEMBL2383492, SCHEMBL5132861, SCHEMBL1514188, SCHEMBL15295406, SCHEMBL523349, SCHEMBL1753864, SCHEMBL15656646, SCHEMBL19764
ref: mol2, SDF, SMILES, flexibase
-3.33,4.06,-26.57,1,2,1, 97.141, 0

Similar to: 8294951, 32133871,
8283843
 
#47

CCP W191G binders: MFCD00005192
eMolecules: 490931
Molport: MolPort-001-761-091
Acros Organics: 21928
Alfa-Aesar: B24090...35 total

ref: mol2, SDF, SMILES, flexibase
0.62,2.09,-8.11,0,2,0, 94.117, 0
mid: mol2, SDF, SMILES, flexibase
0.59,3.08,-28.02,2,2,1, 97.141, 1
mid: mol2, SDF, SMILES, flexibase
0.59,2.62,-6.45,1,2,0, 96.133, 1
8283845
 
#48

CCP W191G binders: MFCD00005201
ChemMol: 1035983, 44000244, 30110286
eMolecules: 487834
Molport: MolPort-001-770-273
Acros Organics: 19033...115 total

ref: mol2, SDF, SMILES, flexibase
0.15,3.22,-30.67,2,2,1, 83.114, 0
ref: mol2, SDF, SMILES, flexibase
0.15,3.19,-30.65,2,2,1, 83.114, 0
mid: mol2, SDF, SMILES, flexibase
0.15,2.7,-6.46,1,2,0, 82.106, 0
mid: mol2, SDF, SMILES, flexibase
0.15,2.73,-6.87,1,2,0, 82.106, 0
8579603
 
#49

CCP W191G binders: MFCD00005325
ChemMol: 44010272, 97804499
eMolecules: 477239
Molport: MolPort-002-323-929, MolPort-023-219-642, MolPort-000-872-071
Scientific Exchange (make on demand): POD_14/0948...187 total

ref: mol2, SDF, SMILES, flexibase
0.48,0.61,-5.02,2,2,0, 100.146, 0
lo: mol2, SDF, SMILES, flexibase
0.48,1.12,-27.14,3,2,1, 101.154, 0
8652421
 
#50

CCP W191G binders: sbreload
ChemMol: 1031176, 42305316, 30100696, 44008583
eMolecules: 476989
Acros Organics: 39279
AKOS: AKOS000120781...99 total

ref: mol2, SDF, SMILES, flexibase
0.70,1.58,-5.16,2,2,0, 114.173, 0
lo: mol2, SDF, SMILES, flexibase
0.70,1.86,-26.53,3,2,1, 115.181, 0

Similar to: 39134611,
164623
 
#51

CCP W191G binders: MFCD00006328
ChemMol: 44002134, 83603489, 42307679, 1201766, 97806474
eMolecules: 476985
Acros Organics: 10439, SB01317
AKOS: AKOS000119512...122 total

ref: mol2, SDF, SMILES, flexibase
0.97,2.59,-27.08,3,2,1, 109.152, 0
mid: mol2, SDF, SMILES, flexibase
0.97,2.12,-4.46,2,2,0, 108.144, 0

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 = 236 ) limit 0,100

Smiles were