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ZINC ID
Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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8294952
 
#1

ChemMol: 1036108
L99A non-binders: 1-VINYLIMIDAZOLE
L99A/M102Q non-binders: 1-VINYLIMIDAZOLE
Alfa-Aesar: L16174
Angene Building Blocks: AGN-PC-0JL713...99 total

ref: mol2, SDF, SMILES, flexibase
0.30,4.66,-6.2,0,2,0, 94.117, 1
mid: mol2, SDF, SMILES, flexibase
0.30,5.17,-29.59,1,2,1, 95.125, 1

Similar to: 33835591, 5853223,
389700
 
#2

ChemMol: 44027656, 83601172
L99A/M102Q non-binders: 2-AMINOBENZYLCYANIDE
Acorn PharmaTech: ACN-S003817
AK Scientific: 5596AB
Alfa-Aesar: H66243...54 total

ref: mol2, SDF, SMILES, flexibase
1.34,3.63,-7.39,2,2,0, 132.166, 1
157526
 
#3

ChemMol: 1202470, 98000619
eMolecules: 477080
L99A/M102Q non-binders: 2-AMINOPHENOL
Molport: MolPort-023-221-405, MolPort-000-871-989
Scientific Exchange (make on demand): F-330878...272 total

ref: mol2, SDF, SMILES, flexibase
1.15,-0.37,-4.01,3,2,0, 109.128, 0

Similar to: 6095482, 32150081,
1769024
 
#4

ChemMol: 44027871
eMolecules: 503708
L99A non-binders: 4-VINYLPYRIDINE
L99A/M102Q non-binders: 4-VINYLPYRIDINE
Acros Organics: 14091...174 total

ref: mol2, SDF, SMILES, flexibase
1.50,3.82,-4.02,0,1,0, 105.14, 1
lo: mol2, SDF, SMILES, flexibase
1.50,4.1,-29.77,1,1,1, 106.148, 1

Similar to: 39050335, 39051005,
967317
 
#5

ChemMol: 44002364, 30105306, 97800346, 1201415, 42306960, 83603604, 1033324
L99A non-binders: 5-BROMOPYRIMIDINE
L99A/M102Q non-binders: 5-BROMOPYRIMIDINE
Acorn PharmaTech: ACN-S002146, ACN-S002031
Acros Organics: 20430...87 total

ref: mol2, SDF, SMILES, flexibase
0.97,3.14,-3.12,0,2,0, 158.986, 0
4806325
 
#6

eMolecules: 483896
L99A/M102Q non-binders: N-PHENYLETHANOLAMINE
Molport: MolPort-001-788-480
Scientific Exchange (make on demand): F-415704
AK Scientific: L199...119 total

ref: mol2, SDF, SMILES, flexibase
1.16,0.77,-4.59,2,2,0, 137.182, 3

Similar to: 34959051,
2003941
 
#7

L99A non-binders: METHYL-CHLORODIFLUOR
L99A/M102Q non-binders: METHYL-CHLORODIFLUOR
Acros Organics: 30801
AKOS: AKOS009031549
Alfa-Aesar: A18623...38 total

ref: mol2, SDF, SMILES, flexibase
1.41,3.05,-2.48,0,2,0, 144.504, 2

Similar to: 39270901, 39270902,
152599
 
#8

ChemMol: 1202007, 1036923, 30115085, 1202457, 44015452, 98001234
eMolecules: 512472
L99A/M102Q non-binders: 4-FLUORO-O-PHENYLENE
AK Scientific: X2922
Alfa-Aesar: A13977...75 total

ref: mol2, SDF, SMILES, flexibase
1.00,0.59,-4.31,4,2,0, 126.134, 0
394997
 
#9

L99A non-binders: 2,5-DIAMINOPHENOL
L99A/M102Q non-binders: 2,5-DIAMINOPHENOL
Aldrich CPR: S579009|ALDRICH
TimTec: ST50444728
Alfa Chemistry (Depleted): ACM54283760...17 total

ref: mol2, SDF, SMILES, flexibase
0.21,-2.49,-4.6,5,3,0, 124.143, 0
17014665
 
#10

eMolecules: 30396246, 1467162
L99A/M102Q non-binders: 7-AMINO-4H-[1,2,4]TR
Molport: MolPort-001-682-931
Scientific Exchange Building Blocks: F-399604
AKOS: AKOS002337320...53 total

ref: mol2, SDF, SMILES, flexibase
-0.43,1.84,-44.85,2,6,-1, 150.121, 0

Similar to: 5829926,
16889973
 
#11

ChemMol: 1036102, 30104947, 96700147
eMolecules: 476157
L99A/M102Q non-binders: 2-AMINOBENZIMIDAZOLE
Acros Organics: 17402
AKOS: AKOS000104081...139 total

ref: mol2, SDF, SMILES, flexibase
1.23,4.15,-27.68,4,3,1, 134.162, 0

Similar to: 33797213,
160056
 
#12

eMolecules: 924332
L99A non-binders: 4-HYDRAZINOTHIENO[2,
L99A/M102Q non-binders: 4-HYDRAZINOTHIENO[2,
AK Scientific: Y7499
AKOS: AKOS000118592...26 total

ref: mol2, SDF, SMILES, flexibase
0.66,2.55,-8.72,3,4,0, 166.209, 1

Similar to: 34334098,
167784
 
#13

eMolecules: 4851092
L99A/M102Q non-binders: [1,2,4]TRIAZOLO[1,5-
Molport: MolPort-002-344-811
Scientific Exchange Building Blocks: F-370727
AK Scientific: 8799AB...38 total

ref: mol2, SDF, SMILES, flexibase
-0.55,4.29,-13.15,2,5,0, 135.13, 0
882
 
#14

Amidohydrolase AH-EFI: Adenine
ChemMol: 96700838, 30103320, 96700496, 30111040, 96700516, 42303016, 1032197, 30102591, 30111039, 44022092, 30113463, 30100934, 44001390
eMolecules: 30079506, 474936
L99A/M102Q non-binders: ADENINE-SULPHATE-DIH
Molport: MolPort-003-925-179...612 total

ref: mol2, SDF, SMILES, flexibase
0.24,2.02,-9.53,3,5,0, 135.13, 0
1510099
 
#15

eMolecules: 716531
L99A/M102Q non-binders: 2-NAPHTHONITRILE
Acros Organics: 34631
Alfa-Aesar: L03704
Anward: ANW-33779...42 total

ref: mol2, SDF, SMILES, flexibase
2.88,2.7,-5.44,0,1,0, 153.184, 0

Similar to: 31879700, 32255432, 33822644, 34368079, 34484485, ... 10 in total.
2539290
 
#16

L99A/M102Q non-binders: 2-ETYHLTHIOPHENOL
Alfa-Aesar: L11498
Fluorochem: 001289
Labotest: LT03332042
ref: mol2, SDF, SMILES, flexibase
3.03,-0.02,-43.85,0,0,-1, 137.227, 1

Similar to: 5157924, 31490186, 33804895,
13950916
 
#17

L99A/M102Q non-binders: N-(O-TOLYL)CYANOFORM
Aldrich CPR: S898007|ALDRICH
ChemDB: 6676971
PubChem: 3538910
ref: mol2, SDF, SMILES, flexibase
1.30,3.96,-5.74,1,3,0, 160.176, 1
155377
 
#18

ChemMol: 44030796, 1030179, 83601114, 97800559, 96707652, 44013049, 2000163
eMolecules: 719646, 480874
L99A/M102Q non-binders: MFCD00012952
Molport: MolPort-001-768-083, MolPort-000-892-069
Acros Organics: 38205...135 total

ref: mol2, SDF, SMILES, flexibase
1.28,2.56,-4,2,2,0, 123.155, 2

Similar to: 34222923, 39644586,
1924
 
#19

eMolecules: 491416
L99A non-binders: MFCD00007942
L99A/M102Q non-binders: MFCD00007942
Molport: MolPort-001-786-401
AK Scientific: S661...40 total

ref: mol2, SDF, SMILES, flexibase
0.83,0.44,-8.21,4,4,0, 151.169, 2
12358736
 
#20

L99A/M102Q non-binders: MFCD00063209
Alfa-Aesar: A13734
American Custom Chemicals Corp.: FFG0000425
Anward: ANW-39923, ANW-39924
Chembo Pharma: KB-76119...31 total

ref: mol2, SDF, SMILES, flexibase
1.88,1.63,-2.81,1,1,0, 100.161, 3

Similar to: 34482007, 39647831, 1726893,
4582794
 
#21

ChemMol: 44021116
eMolecules: 206845920
L99A/M102Q binders: no-code
L99A/M102Q non-binders: 29683-84-9
Molport: MolPort-001-020-805...61 total

ref: mol2, SDF, SMILES, flexibase
2.25,1.39,-5.97,1,2,0, 127.168, 1
ref: mol2, SDF, SMILES, flexibase
1.44,1.67,-3.33,0,2,0, 127.168, 2
ref: mol2, SDF, SMILES, flexibase
2.25,1.34,-5.6,1,2,0, 127.168, 1
2556833
 
#22

L99A/M102Q non-binders: MFCD00191451
Aldrich CPR: CDS000018|ALDRICH
Anward: ANW-14063
Chembo Pharma: KB-213150
Fluorochem: 403551...20 total

ref: mol2, SDF, SMILES, flexibase
0.29,1.68,-4.18,1,2,0, 111.144, 2
388099
 
#23

ChemMol: 44009161
L99A/M102Q non-binders: MFCD00007573
Molport: MolPort-003-925-976, MolPort-000-872-047, MolPort-023-219-639
Acros Organics: 15155, 29668
AK Scientific: S662...226 total

ref: mol2, SDF, SMILES, flexibase
1.18,2.17,-3.39,3,2,0, 108.144, 1
lo: mol2, SDF, SMILES, flexibase
1.18,1.98,-43.78,4,2,1, 109.152, 1

Similar to: 6661295,

Old detail retrieval took 0 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 = 235 ) limit 0,100

Smiles were