UCSF

ZINC40763138

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 11th, 2010 24 Yes

Popular Name: (3R,3aS,6E,10E,11aS)-6,10-dimethyl-3-[[(3S)-3-methyl-1-piperidyl]methyl]-3a,4,5,8,9,11a-hexahydro-3H (3R,3aS,6E,10E,11aS)-6,10-dimeth…

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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) 3.86 12.87 -38.07 1 3 1 31 332.508 2 ↓
Hi High (pH 8-9.5) 3.86 10.85 -6.93 0 3 0 30 331.5 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81331-5-O SW-620 (Colon Adenocarcinoma Cells) (cluster #5 Of 6), Other Other 3300 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 3300 0.32 Functional ≤ 10μM

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