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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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152498
 
#1

CCP W191G non-binders: MFCD00006383
ChemMol: 44022013
eMolecules: 478138
Molport: MolPort-000-871-828
Scientific Exchange (make on demand): Q-044835...76 total

ref: mol2, SDF, SMILES, flexibase
-0.92,-0.41,-9.64,3,4,0, 137.142, 1
157544
 
#2

CCP W191G non-binders: MFCD00007631
ChemMol: 44008937, 1200386, 98000697
eMolecules: 476547
Acros Organics: 10492
AKOS: AKOS000120456...90 total

ref: mol2, SDF, SMILES, flexibase
1.13,2.75,-5.24,2,2,0, 118.139, 0

Similar to: 38271987,
967534
 
#3

CCP W191G non-binders: MFCD00008512
L99A binders: TOLUENE
L99A/M102Q binders: TOLUENE
TCM Database @ Taiwan: 28492, 42296, tcm03_005501
Acros Organics: 43400...2560 total

ref: mol2, SDF, SMILES, flexibase
2.39,5.16,-1.88,0,0,0, 92.141, 0
164838
 
#4

CCP W191G non-binders: MFCD00007763
ChemMol: 98000602, 1201135, 1036763, 30100318, 44009026
eMolecules: 493075
L99A non-binders: 3,5-DIFLUOROANILINE
L99A/M102Q binders: 3,5-DIFLUOROANILINE...100 total

ref: mol2, SDF, SMILES, flexibase
1.27,2.5,-3.26,2,1,0, 129.109, 0
15633215
 
#5

CCP W191G non-binders: MFCD00008104
ref: mol2, SDF, SMILES, flexibase
-0.28,-1.32,-37.06,3,1,1, 32.066, 0
15633213
 
#6

CCP W191G non-binders: MFCD00008288
Molport BB: MolPort-003-929-097
Sigma Aldrich (Building Blocks): 613649|ALDRICH, 486558|ALDRICH, 587974|ALDRICH, 279463|ALDRICH
AKOS BB (make-on-demand): AKOS015894778
Alfa Chemistry (Depleted): ACM22024528...24 total

ref: mol2, SDF, SMILES, flexibase
0.10,0.52,-33.34,2,1,1, 46.093, 0
15633211
 
#7

CCP W191G non-binders: MFCD00005247
Acros Organics: 43299
BioSynth: T-2400
Sigma Aldrich (Building Blocks): 88185|SIGMA, T7641|SIGMA, V900152|VETEC
Toronto Research Chemicals: T307500...117 total

ref: mol2, SDF, SMILES, flexibase
-0.75,0.06,-33.58,0,4,-1, 69.047, 0
388397
 
#8

CCP W191G non-binders: MFCD00012963
ChemMol: 44500064, 44032506
AK Scientific: X7137
Amadis Chemical: A846707
Anward: ANW-60492...39 total

ref: mol2, SDF, SMILES, flexibase
0.65,-3.23,-5.57,4,3,0, 125.127, 0
331637
 
#9

CCP W191G non-binders: MFCD00006372
ChemMol: 30103855, 44003590, 1201312
eMolecules: 494759
Molport: MolPort-000-872-120
Scientific Exchange (make on demand): Z-001798...112 total

ref: mol2, SDF, SMILES, flexibase
0.46,3.14,-6.03,0,2,0, 104.112, 0
lo: mol2, SDF, SMILES, flexibase
0.46,3.41,-41.57,1,2,1, 105.12, 0
404329
 
#10

CCP W191G non-binders: MFCD00002256
ChemMol: 1032344, 1033647, 44022717, 98000250, 1033934, 1202033
eMolecules: 492611
L99A non-binders: 3-CHLOROPHENOL
L99A/M102Q binders: 3-CHLOROPHENOL...105 total

ref: mol2, SDF, SMILES, flexibase
2.11,2.15,-3.66,1,1,0, 128.558, 0

Similar to: 6091355,
16052862
 
#11

CCP W191G non-binders: MFCD0005691
ChemMol: 44008259, 97800212, 96707565
eMolecules: 539596
Acros Organics: 12212
AK Scientific: M572...250 total

ref: mol2, SDF, SMILES, flexibase
1.63,3.19,-5.36,1,2,0, 118.139, 0

Similar to: 32252677, 34234053, 39386050,
895257
 
#12

CCP W191G non-binders: MFCD00005234
ChemMol: 44015320, 83601125, 97800242
eMolecules: 531205
Acros Organics: 13174
Alfa-Aesar: A14186...364 total

ref: mol2, SDF, SMILES, flexibase
0.32,0.97,-5.31,1,2,0, 68.079, 0
4761886
 
#13

CCP W191G non-binders: 3346-22-3
ChemMol: 51501778
AKOS: AKOS000267579
BioSynth: W-202370
Chembo Pharma: KB-44623...23 total

ref: mol2, SDF, SMILES, flexibase
-1.19,-0.75,-17.62,4,8,0, 172.1, 1
4529297
 
#14

CCP W191G non-binders: MFCD00005188
ChemMol: 97804491, 44021265
eMolecules: 494639
Molport: MolPort-020-097-765, MolPort-001-770-244
Acros Organics: 43336...87 total

ref: mol2, SDF, SMILES, flexibase
-0.09,2.13,-17.53,2,2,0, 100.146, 0
3861263
 
#15

Amidohydrolase AH-EFI: 5-amino-4-imidazolec
CCP W191G non-binders: MFCD02181040
eMolecules: 520361
Molport: MolPort-001-761-051
Scientific Exchange (make on demand): F-393670...58 total

ref: mol2, SDF, SMILES, flexibase
-1.21,-4.32,-12.45,5,5,0, 126.119, 1

Similar to: 16954267, 39118734,
4674340
 
#16

CCP W191G non-binders: MFCD00005236
eMolecules: 816622
ACB Blocks: MIX-0347
Acros Organics: 17103
Aldrich CPR: CDS003675|ALDRICH...92 total

ref: mol2, SDF, SMILES, flexibase
-0.38,0.35,-32.72,3,3,1, 84.102, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,-0.05,-29.23,4,3,1, 84.102, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,-0.21,-5.35,3,3,0, 83.094, 0
mid: mol2, SDF, SMILES, flexibase
-0.07,-0.16,-6.4,3,3,0, 83.094, 0

Similar to: 33961338,
18217608
 
#17

CCP W191G non-binders: MFCD00005237
ChemMol: 2000003, 83601347, 97806556, 44000842, 42302092, 1201844, 96700172, 30104557, 97800244
eMolecules: 824488, 483235
Molport: MolPort-000-920-454, MolPort-000-841-305
Acorn PharmaTech: ACN-000158...121 total

ref: mol2, SDF, SMILES, flexibase
-0.39,0.3,-8.82,3,4,0, 108.104, 0
ref: mol2, SDF, SMILES, flexibase
-0.39,0.31,-7.61,3,4,0, 108.104, 0
389679
 
#18

CCP W191G non-binders: MFCD00007690
ChemMol: 44016353
Scientific Exchange Building Blocks: C-015937
ACT Chemical BB: ACT09072
AK Scientific: W5201...62 total

ref: mol2, SDF, SMILES, flexibase
0.56,0.53,-42.45,5,2,1, 123.179, 1

Similar to: 34380587, 44250005, 44250257,
330946
 
#19

CCP W191G non-binders: MFCD00234227
Aldrich CPR: S139823|ALDRICH
Molport BB: MolPort-003-800-780
Ryan Scientific BB: 073-47727
Specs Building Blocks: AC-907/25004580...20 total

ref: mol2, SDF, SMILES, flexibase
-4.02,4.14,-37.11,0,3,1, 125.151, 0
2008823
 
#20

CCP W191G non-binders: MFCD00006073
ChemMol: 44009143, 96700291
eMolecules: 480391
Molport: MolPort-008-002-624, MolPort-001-767-360
Scientific Exchange (make on demand): POD_85/0320...124 total

ref: mol2, SDF, SMILES, flexibase
-0.22,2.64,-24.82,1,2,0, 112.157, 0
mid: mol2, SDF, SMILES, flexibase
0.51,2.19,-45.47,0,2,-1, 111.149, 0
395550
 
#21

CCP W191G non-binders: MFCD00192314
ChemMol: 2000389, 97800790, 44033229, 30106967
eMolecules: 504477
Molport: MolPort-002-461-843
Scientific Exchange (make on demand): M-317597...114 total

ref: mol2, SDF, SMILES, flexibase
1.23,1.45,-3.43,3,2,0, 122.171, 1

Old detail retrieval took 0 seconds.

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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 = 237 ) limit 0,100

Smiles were