UCSF

ZINC64437033

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2011 20 Yes

Popular Name: 2,4-dimethyl-5-(2-pyridylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6-dione 2,4-dimethyl-5-(2-pyridylmethyl)…

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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) 0.42 4.69 -12.29 1 6 0 73 270.292 2 ↓
Lo Low (pH 4.5-6) 0.42 4.92 -41.99 2 6 1 74 271.3 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 387 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 387 0.45 Binding ≤ 1μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 387 0.45 Binding ≤ 10μM

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

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