UCSF

ZINC28526370

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2009 31 No

Popular Name: 1-[(1S,4aS,10aR)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-3-(1-adamantyl)propane-1,3- 1-[(1S,4aS,10aR)-1,4a-dimethyl-2…

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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) 6.48 16.45 -13.15 0 2 0 34 418.621 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H2-2-E LXR-beta (cluster #2 Of 3), Eukaryotic Eukaryotes 1010 0.27 Binding ≤ 10μM
NR1H3-2-E LXR-alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 1670 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NR1H3_HUMAN Q13133 LXR-alpha, Human 1670 0.26 Binding ≤ 10μM
NR1H2_HUMAN P55055 LXR-beta, Human 1010 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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