UCSF

ZINC00156633

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 1-Benzyl-2-methyl-1H-imidazole 1-Benzyl-2-methyl-1H-imidazole

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CAS Numbers: 13750-62-4 , [13750-62-4]

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) 1.68 7.55 -7.81 0 2 0 18 172.231 2 ↓
Mid Mid (pH 6-8) 1.68 8.02 -29.34 1 2 1 19 173.239 2 ↓

Vendor Notes

Note Type Comments Provided By
BP 127 / 3 TCI
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-1-E Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic Eukaryotes 5000 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 5000 0.57 Binding ≤ 10μM

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