UCSF

ZINC11687637

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 4th, 2008 22 Yes

Popular Name: R-75251 R-75251

Find On: PubMed — Wikipedia — Google

CAS Number: 145858-50-0

Download: MOL2 SDF SMILES Flexibase

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) 3.29 11.75 -42.76 2 4 1 48 309.78 3 ↓
Mid Mid (pH 6-8) 3.29 10.8 -13.36 1 4 0 47 308.772 3 ↓
Lo Low (pH 4.5-6) 3.29 12.23 -90.04 3 4 2 49 310.788 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
CP26A-1-E Cytochrome P450 26A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 5 0.53 Binding ≤ 1μM
CP26A_HUMAN O43174 Cytochrome P450 26A1, Human 540 0.40 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 5 0.53 Binding ≤ 10μM
CP26A_HUMAN O43174 Cytochrome P450 26A1, Human 540 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis
Vitamins

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