UCSF

ZINC13680631

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 26 No

Popular Name: 1-[(R)-(6-methoxybenzofuran-2-yl)-(4-nitrophenyl)methyl]-1,2,4-triazole 1-[(R)-(6-methoxybenzofuran-2-yl…

Find On: PubMed — Wikipedia — Google

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) 3.19 11.08 -13.45 0 8 0 99 350.334 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 600 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.34 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Estrogen biosynthesis

Rings

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

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