UCSF

ZINC14679142

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 13th, 2008 22 No

Popular Name: (4aR,6R,8aS)-6-[(1R)-1,5-dimethyl-3-oxo-hexyl]-4,8a-dimethyl-1,4a,5,6,7,8-hexahydronaphthalen-2-one (4aR,6R,8aS)-6-[(1R)-1,5-dimethy…

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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) 4.55 11.27 -10.61 0 2 0 34 304.474 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 2250 0.36 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 5040 0.34 Functional ≤ 10μM
Z81283-2-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 4800 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2250 0.36 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 5040 0.34 Functional ≤ 10μM
Z81283 Z81283 NCI-H522 (Non-small Cell Lung Carcinoma Cells) 4800 0.34 Functional ≤ 10μM

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