UCSF

ZINC13678590

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 No

Popular Name: N-[(6aS,8S,13aS)-6a,8,13-trimethyl-8,13a-dihydro-7H-[1]benzazepino[3,2-c]quinolin-6-yl]butane-1,4-di N-[(6aS,8S,13aS)-6a,8,13-trimeth…

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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) 3.77 9.27 -94.12 5 4 2 57 378.564 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 1600 0.29 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 1600 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 1600 0.29 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1600 0.29 Functional ≤ 10μM

Rings

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