UCSF

ZINC01027711

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 15 No

Popular Name: 1-(4-Nitrobenzyl)-1H-imidazole 1-(4-Nitrobenzyl)-1H-imidazole

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 18994-90-6 , [18994-90-6]

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) 1.55 8.43 -13.79 0 5 0 64 203.201 3 ↓
Mid Mid (pH 6-8) 1.55 8.94 -46.96 1 5 1 65 204.209 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 39 - 41 Enamine Building Blocks
MP 39...41 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7170 0.48 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 130 0.64 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 130 0.64 Binding ≤ 1μM
CP17A_RAT P11715 Cytochrome P450 17A1, Rat 7170 0.48 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 130 0.64 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Androgen biosynthesis
Endogenous sterols
Estrogen biosynthesis
Glucocorticoid biosynthesis

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

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