UCSF

ZINC53313825

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 24 No

Popular Name: 4-[4-[2-methyl-1-(4-pyridyl)prop-1-enyl]phenyl]benzene-1,2-diol 4-[4-[2-methyl-1-(4-pyridyl)prop…

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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) 4.46 7.13 -9.69 2 3 0 53 317.388 3 ↓
Lo Low (pH 4.5-6) 4.46 7.53 -39.5 3 3 1 55 318.396 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 974 0.35 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.43 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 9500 0.29 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 464 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 974 0.35 Binding ≤ 1μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 37 0.43 Binding ≤ 1μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 464 0.37 Binding ≤ 1μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 974 0.35 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 37 0.43 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 9500 0.29 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 464 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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