UCSF

ZINC43079803

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 22 No

Popular Name: [(3aS,6S,6aR,9bR)-6,9-dimethyl-3-methylene-2,8-dioxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-6-y [(3aS,6S,6aR,9bR)-6,9-dimethyl-3…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 1.16 8.35 -16.74 0 5 0 70 304.342 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 1600 0.37 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 9240 0.32 Functional ≤ 10μM
Z81245-4-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other Other 8840 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80661 Z80661 A704 (Renal Carcinoma Cells) 9240 0.32 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1600 0.37 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 8840 0.32 Functional ≤ 10μM

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