UCSF

ZINC27981028

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 22nd, 2009 12 No

Popular Name: 5-formyl-2,3-dihydroxy-benzonitrile 5-formyl-2,3-dihydroxy-benzonitrile

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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) 0.67 0.79 -37.97 1 4 -1 84 162.124 1 ↓

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 160 0.79 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
COMT_RAT P22734 Catechol O-methyltransferase, Rat 160 0.79 Binding ≤ 1μM
COMT_RAT P22734 Catechol O-methyltransferase, Rat 160 0.79 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.