UCSF

ZINC27639706

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2009 22 Yes

Popular Name: (1R,4aR,7S,8aS,10aS)-1,4a,7-trimethyl-7-vinyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbox (1R,4aR,7S,8aS,10aS)-1,4a,7-trim…

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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) 4.96 10.56 -44.14 0 2 -1 40 301.45 2 ↓
Lo Low (pH 4.5-6) 4.96 9.44 -5.28 1 2 0 37 302.458 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 180 0.43 Binding ≤ 1μM
NR1H3_HUMAN Q13133 LXR-alpha, Human 180 0.43 Binding ≤ 10μM

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