UCSF

ZINC64540247

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 28 Yes

Popular Name: 1-(4-pyridylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine 1-(4-pyridylmethyl)-N-[4-(triflu…

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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) 3.48 9.3 -10.9 1 7 0 78 386.337 6 ↓
Lo Low (pH 4.5-6) 3.48 9.76 -38.58 2 7 1 79 387.345 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.32 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 394 0.32 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 394 0.32 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 2960 0.28 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 2960 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CDO in myogenesis
Factors involved in megakaryocyte development and platelet production
Regulation of actin dynamics for phagocytic cup formation
Rho GTPase cycle
Role of Abl in Robo-Slit signaling
Signaling by FGFR1 fusion mutants

Rings

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

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