UCSF

ZINC39714764

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2010 31 Yes

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1S,2S)-2-(2-hydroxyethyl)-1-methyl-hexyl]-7a-methyl-2,3,3a,5, (1R,3S,5Z)-5-[(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) 6.29 7.11 -5.85 3 3 0 61 430.673 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_BOVIN Q28037 Vitamin D Receptor, Bovin 2 0.39 Binding ≤ 1μM
VDR_BOVIN Q28037 Vitamin D Receptor, Bovin 2 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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