UCSF

ZINC00002779

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Substance Information

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

Popular Name: 3,4-Dihydroxy-5-nitrobenzaldehyde 3,4-Dihydroxy-5-nitrobenzaldehyde

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CAS Numbers: 116313-85-0 , [116313-85-0]

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) 0.88 1.73 -42.96 1 6 -1 106 182.111 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 147 TCI
Purity 95% Fluorochem

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 24 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
COMT_RAT P22734 Catechol O-methyltransferase, Rat 24 0.82 Binding ≤ 1μM
COMT_RAT P22734 Catechol O-methyltransferase, Rat 24 0.82 Binding ≤ 10μM
COMT_HUMAN P21964 Catechol O-methyltransferase, Human 2000 0.61 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.