UCSF

ZINC12652747

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 20th, 2008 26 Yes

Popular Name: 2-(2-Chlorophenyl)-4-methyl-5-(pyridin-2-ylmethyl)-1H-pyrazolo[4,3-c]pyridine-3,6(2H,5H)-dione 2-(2-Chlorophenyl)-4-methyl-5-(p…

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CAS Numbers: 955272-06-7 , [955272-06-7]

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) 2.54 8.96 -11.68 1 6 0 73 366.808 3 ↓
Lo Low (pH 4.5-6) 2.54 9.14 -42.14 2 6 1 74 367.816 3 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CY24B-1-E Cytochrome B-245 Heavy Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1530 0.31 Binding ≤ 10μM
NOX1-1-E NADPH Oxidase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 165 0.37 Binding ≤ 10μM
NOX4-1-E NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 165 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOX1_HUMAN Q9Y5S8 NADPH Oxidase 1, Human 165 0.37 Binding ≤ 1μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 165 0.37 Binding ≤ 1μM
CY24B_HUMAN P04839 Cytochrome B-245 Heavy Chain, Human 1530 0.31 Binding ≤ 10μM
NOX1_HUMAN Q9Y5S8 NADPH Oxidase 1, Human 165 0.37 Binding ≤ 10μM
NOX4_HUMAN Q9NPH5 NADPH Oxidase 4, Human 165 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cross-presentation of particulate exogenous antigens (phagosomes)
Phagosomal maturation (early endosomal stage)
VEGFA-VEGFR2 Pathway

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

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