UCSF

ZINC06031969

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2006 27 No

Popular Name: Acroptilin; Chlorohyssopifolin C; LS-121264; Propanoic acid, 3-chloro-2-hydroxy-2-methyl-, decahydro-8-hydroxy-3,6-bis(methylene)-2-oxospiro(azuleno(4,5-b)furan-9(2H),2'-oxiran)-4-yl ester, (3aR-(3a-alpha,4-alpha(S*),6a-alpha,8-beta,9-alpha,9a-alpha,9b-be Acroptilin; Chlorohyssopifolin C…

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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) 0.68 -2.86 -11.95 2 7 0 105 398.839 4 ↓

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 800 0.32 Functional ≤ 10μM
Z80224-7-O MCF7 (Breast Carcinoma Cells) (cluster #7 Of 14), Other Other 1500 0.30 Functional ≤ 10μM
Z80682-6-O A549 (Lung Carcinoma Cells) (cluster #6 Of 11), Other Other 9300 0.26 Functional ≤ 10μM
Z81115-4-O KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other Other 2000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 800 0.32 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 9300 0.26 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 2000 0.30 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1500 0.30 Functional ≤ 10μM

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