UCSF

ZINC00704424

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2004 28 Yes

Popular Name: 7-[[(1R,4aS,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]cou 7-[[(1R,4aS,6R,8aR)-6-hydroxy-2,…

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Download: MOL2 SDF SMILES Flexibase

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) 5.52 10.03 -13.03 1 4 0 60 382.5 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 10000 0.25 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 10000 0.25 Functional ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 10000 0.25 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 10000 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 10000 0.25 Functional ≤ 10μM
Z80214 Z80214 M14 (Melanoma Cells) 10000 0.25 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 10000 0.25 Functional ≤ 10μM
Z80539 Z80539 T98G (Glioblastoma Cells) 10000 0.25 Functional ≤ 10μM

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