UCSF

ZINC35645588

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2009 19 No

Popular Name: 3-(3,4-Dihydroxy-5-nitrobenzylidene)pentane-2,4-dione 3-(3,4-Dihydroxy-5-nitrobenzylid…

Find On: PubMed — Wikipedia — Google

CAS Number: 116313-94-1

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) 0.84 2.86 -15.04 2 7 0 120 265.221 4 ↓

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 18 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
COMT_RAT P22734 Catechol O-methyltransferase, Rat 18 0.57 Binding ≤ 1μM
COMT_RAT P22734 Catechol O-methyltransferase, Rat 18 0.57 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% )

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