UCSF

ZINC66074166

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 33 No

Popular Name: [4-[5-[(4-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]-2-cyano-phenyl]phenyl] [4-[5-[(4-bromophenyl)methyl-(1,…

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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) 3.66 11.03 -23.68 2 9 0 127 525.388 7 ↓
Hi High (pH 8-9.5) 3.66 11.47 -53.82 1 9 -1 125 524.38 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 0.1 0.42 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 0.1 0.42 Binding ≤ 10μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 2900 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis
Glycosphingolipid metabolism
The activation of arylsulfatases

Rings

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

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