UCSF

ZINC53313973

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 20th, 2010 39 No

Popular Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrrolo[2,3-b]pyr 4-methyl-N-[4-[(4-methylpiperazi…

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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) 4.46 14.93 -46.87 3 6 1 65 532.59 5 ↓
Hi High (pH 8-9.5) 4.46 12.57 -15.24 2 6 0 64 531.582 5 ↓

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 19 0.28 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19 0.28 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 19 0.28 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 14 0.28 Functional ≤ 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
Role of Abl in Robo-Slit signaling

Rings

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

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