UCSF

ZINC34894445

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2009 27 No

Popular Name: (4S)-2-amino-4-(3-bromo-4,5-dimethoxy-phenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (4S)-2-amino-4-(3-bromo-4,5-dime…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.50 6.29 -12.28 3 6 0 93 426.27 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 5 0.43 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 14 0.41 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 14 0.41 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 5 0.43 Functional ≤ 10μM

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )