UCSF

ZINC66066324

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 25 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) 2.38 6.82 -46.87 4 5 1 79 338.431 5
Mid Mid (pH 6-8) 2.38 6.93 -13.29 3 5 0 78 337.423 5

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 11 0.45 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 5700 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 11 0.45 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 46 0.41 Binding ≤ 1μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 11 0.45 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 46 0.41 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 5700 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.