UCSF

ZINC34891791

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2009 30 Yes

Popular Name: 3-[5-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chloro-3-fluoro-phenoxy]-5-chloro-benzonitr 3-[5-[(6-amino-2H-pyrazolo[3,4-b…

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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) 5.25 8.79 -13.1 3 7 0 110 444.253 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4400 0.25 ADME/T ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 10 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50677 Z50677 Human Immunodeficiency Virus 0.6 0.43 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 4400 0.25 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Xenobiotics

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