UCSF

ZINC40977366

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 18 Yes

Popular Name: 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile 4-(4-aminopyrazolo[3,4-d]pyrimid…

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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) 0.72 6.12 -11.49 2 6 0 93 236.238 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 400 0.50 Binding ≤ 1μM
XDH_HUMAN P47989 Xanthine Dehydrogenase, Human 400 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine catabolism

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

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