UCSF

ZINC40767241

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2010 25 No

Popular Name: (4S)-2-amino-4-(3-nitrophenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile (4S)-2-amino-4-(3-nitrophenyl)-4…

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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) 2.85 7.05 -12.73 3 7 0 121 332.319 2 ↓

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 68 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80712 Z80712 T47D (Breast Carcinoma Cells) 68 0.40 Functional ≤ 10μM

Rings

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