UCSF

ZINC27977563

Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2009 14 No

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) 1.00 1.71 -93.99 1 7 -2 129 197.102 2
Mid Mid (pH 6-8) 1.00 0.71 -45.88 2 7 -1 126 198.11 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
COMT-1-E Catechol O-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 620 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
COMT_RAT P22734 Catechol O-methyltransferase, Rat 620 0.62 Binding ≤ 1μM
COMT_RAT P22734 Catechol O-methyltransferase, Rat 620 0.62 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Enzymatic degradation of dopamine by COMT
Enzymatic degradation of Dopamine by monoamine oxidase
Methylation

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