UCSF

ZINC40972448

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 22 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) 4.41 11.59 -6.2 0 1 0 13 289.353 2
Lo Low (pH 4.5-6) 4.41 12.05 -36.96 1 1 1 14 290.361 2

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 1076 0.38 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 543 0.40 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 233 0.42 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 1093 0.38 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 543 0.40 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 233 0.42 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 1076 0.38 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 543 0.40 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 233 0.42 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1093 0.38 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% )