UCSF

ZINC39033848

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 3rd, 2010 38 Yes

Popular Name: (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,1S,5R)-5-(1-adamantyl)-5-hydroxy-1-methyl-pent-2-enyl]-7a-meth (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-…

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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) 6.93 11.52 -4.94 3 3 0 61 520.798 6 ↓

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 1), Eukaryotic Eukaryotes 3 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_HUMAN P11473 Vitamin D Receptor, Human 1 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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