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BDBM50296348 7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine::CHEMBL551064::NVP-AEW541

SMILES: Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1

InChI Key: InChIKey=USVCWSAJUAARAL-MEMLXQNLSA-N

Data: 7 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50296348   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Bcr-Abl


(Homo sapiens (Human))		BDBM50296348
PNG
(7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)ph...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1 |r,wU:26.32,wD:24.27,(12.58,1.25,;12.59,-.29,;11.26,-1.07,;11.26,-2.61,;12.59,-3.38,;13.92,-2.61,;15.4,-3.09,;16.31,-1.83,;15.4,-.58,;15.87,.89,;14.85,2.02,;15.32,3.49,;16.83,3.81,;17.87,2.67,;19.37,2.99,;20.4,1.84,;21.91,2.16,;22.94,1.01,;24.44,1.33,;24.92,2.8,;23.88,3.95,;22.38,3.62,;17.39,1.2,;13.92,-1.06,;15.87,-4.56,;15.17,-5.92,;16.54,-6.63,;17.25,-5.26,;17.01,-8.1,;16.3,-9.45,;17.67,-10.16,;18.37,-8.79,)|
Show InChI InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of BCR-ABL p210

J Med Chem 52: 4981-5004 (2010)


Article DOI: 10.1021/jm9002395
BindingDB Entry DOI: 10.7270/Q2P84CTD
More data for this
Ligand-Target Pair
Insulin receptor


(Mus musculus)		BDBM50296348
PNG
(7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)ph...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1 |r,wU:26.32,wD:24.27,(12.58,1.25,;12.59,-.29,;11.26,-1.07,;11.26,-2.61,;12.59,-3.38,;13.92,-2.61,;15.4,-3.09,;16.31,-1.83,;15.4,-.58,;15.87,.89,;14.85,2.02,;15.32,3.49,;16.83,3.81,;17.87,2.67,;19.37,2.99,;20.4,1.84,;21.91,2.16,;22.94,1.01,;24.44,1.33,;24.92,2.8,;23.88,3.95,;22.38,3.62,;17.39,1.2,;13.92,-1.06,;15.87,-4.56,;15.17,-5.92,;16.54,-6.63,;17.25,-5.26,;17.01,-8.1,;16.3,-9.45,;17.67,-10.16,;18.37,-8.79,)|
Show InChI InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
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n/an/a 140n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay

J Med Chem 52: 4981-5004 (2010)


Article DOI: 10.1021/jm9002395
BindingDB Entry DOI: 10.7270/Q2P84CTD
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))		BDBM50296348
PNG
(7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)ph...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1 |r,wU:26.32,wD:24.27,(12.58,1.25,;12.59,-.29,;11.26,-1.07,;11.26,-2.61,;12.59,-3.38,;13.92,-2.61,;15.4,-3.09,;16.31,-1.83,;15.4,-.58,;15.87,.89,;14.85,2.02,;15.32,3.49,;16.83,3.81,;17.87,2.67,;19.37,2.99,;20.4,1.84,;21.91,2.16,;22.94,1.01,;24.44,1.33,;24.92,2.8,;23.88,3.95,;22.38,3.62,;17.39,1.2,;13.92,-1.06,;15.87,-4.56,;15.17,-5.92,;16.54,-6.63,;17.25,-5.26,;17.01,-8.1,;16.3,-9.45,;17.67,-10.16,;18.37,-8.79,)|
Show InChI InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
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n/an/a 86n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of IGF1R by cell based assay

J Med Chem 52: 4981-5004 (2010)


Article DOI: 10.1021/jm9002395
BindingDB Entry DOI: 10.7270/Q2P84CTD
More data for this
Ligand-Target Pair
Insulin-like growth factor 1 receptor


(Mus musculus)		BDBM50296348
PNG
(7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)ph...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1 |r,wU:26.32,wD:24.27,(12.58,1.25,;12.59,-.29,;11.26,-1.07,;11.26,-2.61,;12.59,-3.38,;13.92,-2.61,;15.4,-3.09,;16.31,-1.83,;15.4,-.58,;15.87,.89,;14.85,2.02,;15.32,3.49,;16.83,3.81,;17.87,2.67,;19.37,2.99,;20.4,1.84,;21.91,2.16,;22.94,1.01,;24.44,1.33,;24.92,2.8,;23.88,3.95,;22.38,3.62,;17.39,1.2,;13.92,-1.06,;15.87,-4.56,;15.17,-5.92,;16.54,-6.63,;17.25,-5.26,;17.01,-8.1,;16.3,-9.45,;17.67,-10.16,;18.37,-8.79,)|
Show InChI InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
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n/an/a 150n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of IGF1R-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay

J Med Chem 52: 4981-5004 (2010)


Article DOI: 10.1021/jm9002395
BindingDB Entry DOI: 10.7270/Q2P84CTD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50296348
PNG
(7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)ph...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1 |r,wU:26.32,wD:24.27,(12.58,1.25,;12.59,-.29,;11.26,-1.07,;11.26,-2.61,;12.59,-3.38,;13.92,-2.61,;15.4,-3.09,;16.31,-1.83,;15.4,-.58,;15.87,.89,;14.85,2.02,;15.32,3.49,;16.83,3.81,;17.87,2.67,;19.37,2.99,;20.4,1.84,;21.91,2.16,;22.94,1.01,;24.44,1.33,;24.92,2.8,;23.88,3.95,;22.38,3.62,;17.39,1.2,;13.92,-1.06,;15.87,-4.56,;15.17,-5.92,;16.54,-6.63,;17.25,-5.26,;17.01,-8.1,;16.3,-9.45,;17.67,-10.16,;18.37,-8.79,)|
Show InChI InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of HER1

J Med Chem 52: 4981-5004 (2010)


Article DOI: 10.1021/jm9002395
BindingDB Entry DOI: 10.7270/Q2P84CTD
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))		BDBM50296348
PNG
(7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)ph...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1 |r,wU:26.32,wD:24.27,(12.58,1.25,;12.59,-.29,;11.26,-1.07,;11.26,-2.61,;12.59,-3.38,;13.92,-2.61,;15.4,-3.09,;16.31,-1.83,;15.4,-.58,;15.87,.89,;14.85,2.02,;15.32,3.49,;16.83,3.81,;17.87,2.67,;19.37,2.99,;20.4,1.84,;21.91,2.16,;22.94,1.01,;24.44,1.33,;24.92,2.8,;23.88,3.95,;22.38,3.62,;17.39,1.2,;13.92,-1.06,;15.87,-4.56,;15.17,-5.92,;16.54,-6.63,;17.25,-5.26,;17.01,-8.1,;16.3,-9.45,;17.67,-10.16,;18.37,-8.79,)|
Show InChI InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
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n/an/a>5.00E+3n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of c-KIT

J Med Chem 52: 4981-5004 (2010)


Article DOI: 10.1021/jm9002395
BindingDB Entry DOI: 10.7270/Q2P84CTD
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))		BDBM50296348
PNG
(7-(3-(azetidin-1-yl)cyclobutyl)-5-(3-(benzyloxy)ph...)
Show SMILES Nc1ncnc2n(cc(-c3cccc(OCc4ccccc4)c3)c12)[C@H]1C[C@@H](C1)N1CCC1 |r,wU:26.32,wD:24.27,(12.58,1.25,;12.59,-.29,;11.26,-1.07,;11.26,-2.61,;12.59,-3.38,;13.92,-2.61,;15.4,-3.09,;16.31,-1.83,;15.4,-.58,;15.87,.89,;14.85,2.02,;15.32,3.49,;16.83,3.81,;17.87,2.67,;19.37,2.99,;20.4,1.84,;21.91,2.16,;22.94,1.01,;24.44,1.33,;24.92,2.8,;23.88,3.95,;22.38,3.62,;17.39,1.2,;13.92,-1.06,;15.87,-4.56,;15.17,-5.92,;16.54,-6.63,;17.25,-5.26,;17.01,-8.1,;16.3,-9.45,;17.67,-10.16,;18.37,-8.79,)|
Show InChI InChI=1S/C26H27N5O/c27-25-24-23(19-8-4-9-22(12-19)32-16-18-6-2-1-3-7-18)15-31(26(24)29-17-28-25)21-13-20(14-21)30-10-5-11-30/h1-4,6-9,12,15,17,20-21H,5,10-11,13-14,16H2,(H2,27,28,29)/t20-,21-
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of South Florida

Curated by ChEMBL


Assay Description
Inhibition of insulin receptor by cell based assay

J Med Chem 52: 4981-5004 (2010)


Article DOI: 10.1021/jm9002395
BindingDB Entry DOI: 10.7270/Q2P84CTD
More data for this
Ligand-Target Pair