UCSF

ZINC03797541

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 26 No

Popular Name: Abiraterone Abiraterone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 154229-19-3 , [154229-19-3]

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) 4.42 -0.59 -5.05 1 2 0 33 349.518 1 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Indications antineoplastic KeyOrganics Bioactives
Target P450 Selleck Chemicals
Indications prostate cancer KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B1-2-E Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1610 0.31 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1751 0.31 Binding ≤ 10μM
CP17A-2-E Cytochrome P450 17A1 (cluster #2 Of 2), Eukaryotic Eukaryotes 220 0.36 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2704 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 220 0.36 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 4 0.45 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1608 0.31 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1750 0.31 Binding ≤ 10μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 220 0.36 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 4 0.45 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2700 0.30 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 2704 0.30 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Androgen biosynthesis
Endogenous sterols
Glucocorticoid biosynthesis
Mineralocorticoid biosynthesis
Xenobiotics

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