UCSF

ZINC00004085

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 13 No

Popular Name: 1-[2-(2-thienyl)ethyl]-3H-imidazole-2-thione 1-[2-(2-thienyl)ethyl]-3H-imidaz…

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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) 1.68 -1.26 -17.1 1 2 0 20 210.327 3 ↓

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 114 0.75 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 114.4 0.75 Binding ≤ 1μM
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 114.4 0.75 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.