UCSF

ZINC20232356

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2008 13 No

Popular Name: 3,4-Dihydroxy-6-nitrobenzaldehyde 3,4-Dihydroxy-6-nitrobenzaldehyde

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CAS Number: 73635-75-3

Other Names:

MFCD00016645

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) 0.65 0.78 -30.51 1 6 -1 106 182.111 2 ↓
Hi High (pH 8-9.5) 0.65 1.59 -111.2 0 6 -2 109 181.103 2 ↓
Lo Low (pH 4.5-6) 0.65 0.31 -14.82 2 6 0 103 183.119 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 202-205° Oakwood Chemical

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 8500 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
COMT_HUMAN P21964 Catechol O-methyltransferase, Human 8500 0.55 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.