UCSF

ZINC66066327

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 26 Yes

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) 2.89 7.61 -46.61 4 5 1 79 352.458 6
Mid Mid (pH 6-8) 2.89 7.7 -14.22 3 5 0 78 351.45 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3400 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 13 0.42 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 38 0.40 Binding ≤ 1μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 13 0.42 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 38 0.40 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3400 0.29 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

No pre-computed analogs available. Try a structural similarity search.