UCSF

ZINC53314043

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 24 Yes

Popular Name: 4-[4-[2-methyl-1-(4-pyridyl)prop-1-enyl]phenyl]benzene-1,2-diamine 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) 4.32 8.02 -7.15 4 3 0 65 315.42 3 ↓
Lo Low (pH 4.5-6) 4.32 8.51 -36.52 5 3 1 66 316.428 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 7180 0.30 Binding ≤ 10μM
C11B2-1-E Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1130 0.35 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.42 Binding ≤ 10μM
CP3A4-1-E Cytochrome P450 3A4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1770 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 75 0.42 Binding ≤ 1μM
C11B1_HUMAN P15538 Cytochrome P450 11B1, Human 7180 0.30 Binding ≤ 10μM
C11B2_HUMAN P19099 Cytochrome P450 11B2, Human 1130 0.35 Binding ≤ 10μM
CP17A_HUMAN P05093 Cytochrome P450 17A1, Human 75 0.42 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 1770 0.34 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.