UCSF

ZINC34302824

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 22nd, 2009 26 No

Popular Name: [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hydroxy-3,6-dimethylene-2-oxo-spiro[3a,4,5,6a,7,8,9a,9b-octahydroazule [(3aR,4S,6aR,8S,9R,9aS,9bS)-8-hy…

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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) 0.55 2.81 -12.77 1 7 0 98 362.378 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80002-2-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 300 0.35 Functional ≤ 10μM
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 1100 0.32 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 2500 0.30 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 2500 0.30 Functional ≤ 10μM
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 1400 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 300 0.35 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2500 0.30 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1400 0.32 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1100 0.32 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 2500 0.30 Functional ≤ 10μM

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