UCSF

ZINC40789570

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 28 No

Popular Name: (6R)-8-amino-6-(3-bromo-4,5-dimethoxy-phenyl)-3-methyl-6H-pyrano[2,3-e]benzimidazole-7-carbonitrile (6R)-8-amino-6-(3-bromo-4,5-dime…

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Download: MOL2 SDF SMILES Flexibase

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) 2.83 7.56 -16.61 2 7 0 95 441.285 3 ↓
Lo Low (pH 4.5-6) 2.83 8.04 -46.76 3 7 1 97 442.293 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 4 0.42 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 5 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5 0.42 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 4 0.42 Functional ≤ 10μM

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