UCSF

ZINC29546648

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 32 Yes

Popular Name: (1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexa (1S,3Z,5R)-3-[(2E)-2-[(1R,3aS,7a…

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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) 6.55 10.2 -6.59 2 3 0 50 444.7 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 1000 0.26 Functional ≤ 10μM
Z81298-1-O PE Cell Line (cluster #1 Of 1), Other Other 500 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81298 Z81298 PE Cell Line 500 0.28 Functional ≤ 10μM
Z80437 Z80437 RWLeu4 10 0.35 Functional ≤ 10μM

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