UCSF

ZINC20112924

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 16th, 2008 23 Yes

Popular Name: (3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-3-(morpholinomethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benz (3R,3aR,4aS,8aR,9aR)-8a-methyl-5…

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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) 2.12 6.93 -9.04 0 4 0 39 319.445 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 5000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 5000 0.32 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.