Sequence: RecName: Full=Tyrosine-protein kinase ABL1; AltName: Full=Abelson murine leukemia viral oncogene homolog 1; AltName: Full=Abelson tyrosine-protein kinase 1; AltName: Full=Proto-oncogene c-Abl; AltName: Full=p150 Description ..    Breakpoint cluster region protein Protein Family: Catalytic domain of the Protein Tyrosine Kinase, Abelson kinase Comment ..    Confidence: Direct protein complex subunits assigned Gene Name: BCR;BCR1;D22S11 Pref Name: Bcr/Abl fusion protein Description: Breakpoint cluster region protein Synonyms: Breakpoint cluster region protein;Renal carcinoma antigen NY-REN-26 Db Source: SWISS-PROT Db Version: 2012_01 Relationship Type: Direct protein target assigned Target Class L1: Cytosolic other Target Classification: cytosolic other Target Class L1: Enzyme Target Class L2: Kinase Target Class L3: Protein Kinase Target Class L4: Ser_Thr Target Class L5: Atypical Target Class L6: Bcr Target Classification: enzyme kinase protein kinase ser_thr atypical bcr Target Class L1: Enzyme Target Class L2: Kinase Target Class L3: Protein Kinase Target Class L4: Tyr Target Class L5: Tk Target Class L6: Abl Target Classification: enzyme kinase protein kinase tyr tk abl Gene:ABL1     Related Protein 3D Structures

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Title: Structural resemblances and comparisons of the relative pharmacological properties of imatinib and nilotinib.

Abstract: Although orphan drug applications required by the EMEA must include assessments of similarity to pre-existing products, these can be difficult to quantify. Here we illustrate a paradigm in comparing nilotinib to the prototype kinase inhibitor imatinib, and equate the degree of structural similarity to differences in properties. Nilotinib was discovered following re-engineering of imatinib, employing structural biology and medicinal chemistry strategies to optimise cellular potency and selectivity towards BCR-ABL1. Through evolving only to conserve these properties, this resulted in significant structural differences between nilotinib and imatinib, quantified by a Daylight-fingerprint-Tanimoto similarity coefficient of 0.6, with the meaning of this absolute measure being supported by an analysis of similarity distributions of similar drug-like molecules. This dissimilarity is reflected in the drugs having substantially different preclinical pharmacology and a lack of cross-intolerance in CML patients, which translates into nilotinib being an efficacious treatment for CML, with a favourable side-effect profile.
(PMID: 20817538)

Compounds with activity <= 50uM or explicitly reported as active by ChEMBL are flagged as active in this PubChem assay presentation.

ChEMBL Assay Type: Binding

ChEMBL Assay Data Source: Scientific Literature

ChEMBL Target ID: 104811

ChEMBL target type: NULL