UCSF

ZINC40767258

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Substance Information

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

Popular Name: (7S)-9-amino-7-(3-bromo-4,5-dimethoxy-phenyl)-7H-pyrano[2,3-f]quinoxaline-8-carbonitrile (7S)-9-amino-7-(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) 3.07 4.76 -14.54 2 7 0 103 439.269 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 460 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80712 Z80712 T47D (Breast Carcinoma Cells) 460 0.32 Functional ≤ 10μM

Rings

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