UCSF

ZINC00002698

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 12 No

Popular Name: 1-(2-Thienylmethyl)-1H-imidazole-2-thiol 1-(2-Thienylmethyl)-1H-imidazole…

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) 2.20 -0.5 -7.78 0 2 0 17 196.3 2 ↓
Ref Reference (pH 7) 1.48 6.85 -18.54 1 2 0 21 196.3 2 ↓
Mid Mid (pH 6-8) -1.54 -0.24 -30.1 1 2 1 19 197.308 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 4800 0.62 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Catecholamine biosynthesis

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

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