UCSF

ZINC53313894

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 23 Yes

Popular Name: 3-[4-[2-methyl-1-(4-pyridyl)prop-1-enyl]phenyl]phenol 3-[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) 4.92 9.18 -7.58 1 2 0 33 301.389 3 ↓
Lo Low (pH 4.5-6) 4.92 9.59 -37.18 2 2 1 34 302.397 3 ↓

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 3100 0.34 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3450 0.33 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.44 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 730 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 56 0.44 Binding ≤ 1μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 730 0.37 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 3100 0.34 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 3450 0.33 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 56 0.44 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 730 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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