UCSF

ZINC40955180

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 31 Yes

Popular Name: (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[1-(4-hydroxy-4-methyl-pentyl)cyclopropyl]-7a-methyl-3a,5,6,7-tetr (1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-…

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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) 5.08 7.93 -5.86 3 3 0 61 426.641 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 2), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 3 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.68 0.41 Binding ≤ 1μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.68 0.41 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.1 0.45 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway

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