UCSF

ZINC02568051

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 14 No

Popular Name: 1-(4-Hydroxybenzyl)imidazole-2-thiol 1-(4-Hydroxybenzyl)imidazole-2-t…

Find On: PubMed — Wikipedia — Google

CAS Number: 95333-64-5

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) 1.10 4.82 -19.76 2 3 0 41 206.27 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 2600 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 344 0.65 Binding ≤ 1μM
DOPO_RAT Q05754 Dopamine Beta-hydroxylase, Rat 2570.39578 0.56 Binding ≤ 10μM
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 2600 0.56 Binding ≤ 10μM
DOPO_HUMAN P09172 Dopamine Beta-hydroxylase, Human 2570.39578 0.56 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.