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BDBM50219382 3-((1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl)-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine::3-[cis-3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine::CHEMBL249295

SMILES: CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12

InChI Key: InChIKey=PDJARQSWGDDFHH-PSWAGMNNSA-N

Data: 6 IC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 50219382   
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
Insulin-like growth factor I receptor


(Homo sapiens (Human))		BDBM50219382
PNG
(3-((1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl)-1...)
Show SMILES CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |wU:7.7,9.12,(13.72,-11.86,;13.25,-10.4,;11.74,-10.07,;11.27,-8.61,;12.31,-7.47,;13.81,-7.78,;14.28,-9.25,;11.83,-6.01,;10.46,-5.31,;11.15,-3.94,;12.53,-4.64,;10.68,-2.48,;11.59,-1.22,;10.67,.03,;11.15,1.5,;10.12,2.63,;10.58,4.09,;12.09,4.42,;12.57,5.88,;14.08,6.21,;15.12,5.05,;14.63,3.58,;13.12,3.27,;12.65,1.81,;16.62,5.37,;17.65,4.22,;19.15,4.54,;19.63,6.01,;18.59,7.15,;17.09,6.83,;9.2,-.45,;7.86,.32,;7.85,1.86,;6.53,-.45,;6.53,-2,;7.86,-2.77,;9.2,-2,)|
Show InChI InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
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n/an/a 58n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition IGF1R phosphorylation in human MiaPaCa2 cells

Bioorg Med Chem Lett 17: 5406-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.037
BindingDB Entry DOI: 10.7270/Q20P0ZRZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Insulin-like growth factor I receptor


(Homo sapiens (Human))		BDBM50219382
PNG
(3-((1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl)-1...)
Show SMILES CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |wU:7.7,9.12,(13.72,-11.86,;13.25,-10.4,;11.74,-10.07,;11.27,-8.61,;12.31,-7.47,;13.81,-7.78,;14.28,-9.25,;11.83,-6.01,;10.46,-5.31,;11.15,-3.94,;12.53,-4.64,;10.68,-2.48,;11.59,-1.22,;10.67,.03,;11.15,1.5,;10.12,2.63,;10.58,4.09,;12.09,4.42,;12.57,5.88,;14.08,6.21,;15.12,5.05,;14.63,3.58,;13.12,3.27,;12.65,1.81,;16.62,5.37,;17.65,4.22,;19.15,4.54,;19.63,6.01,;18.59,7.15,;17.09,6.83,;9.2,-.45,;7.86,.32,;7.85,1.86,;6.53,-.45,;6.53,-2,;7.86,-2.77,;9.2,-2,)|
Show InChI InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
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n/an/a 37n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human IGF1R expressed in Sf21 cells by time-resolved fluorescence assay

Bioorg Med Chem Lett 17: 5406-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.037
BindingDB Entry DOI: 10.7270/Q20P0ZRZ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Insulin-like growth factor I receptor


(Homo sapiens (Human))		BDBM50219382
PNG
(3-((1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl)-1...)
Show SMILES CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |wU:7.7,9.12,(13.72,-11.86,;13.25,-10.4,;11.74,-10.07,;11.27,-8.61,;12.31,-7.47,;13.81,-7.78,;14.28,-9.25,;11.83,-6.01,;10.46,-5.31,;11.15,-3.94,;12.53,-4.64,;10.68,-2.48,;11.59,-1.22,;10.67,.03,;11.15,1.5,;10.12,2.63,;10.58,4.09,;12.09,4.42,;12.57,5.88,;14.08,6.21,;15.12,5.05,;14.63,3.58,;13.12,3.27,;12.65,1.81,;16.62,5.37,;17.65,4.22,;19.15,4.54,;19.63,6.01,;18.59,7.15,;17.09,6.83,;9.2,-.45,;7.86,.32,;7.85,1.86,;6.53,-.45,;6.53,-2,;7.86,-2.77,;9.2,-2,)|
Show InChI InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
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n/an/a 19n/an/an/an/an/an/a



OSI Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay

Bioorg Med Chem Lett 21: 1176-80 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.094
BindingDB Entry DOI: 10.7270/Q2J103DJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50219382
PNG
(3-((1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl)-1...)
Show SMILES CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |wU:7.7,9.12,(13.72,-11.86,;13.25,-10.4,;11.74,-10.07,;11.27,-8.61,;12.31,-7.47,;13.81,-7.78,;14.28,-9.25,;11.83,-6.01,;10.46,-5.31,;11.15,-3.94,;12.53,-4.64,;10.68,-2.48,;11.59,-1.22,;10.67,.03,;11.15,1.5,;10.12,2.63,;10.58,4.09,;12.09,4.42,;12.57,5.88,;14.08,6.21,;15.12,5.05,;14.63,3.58,;13.12,3.27,;12.65,1.81,;16.62,5.37,;17.65,4.22,;19.15,4.54,;19.63,6.01,;18.59,7.15,;17.09,6.83,;9.2,-.45,;7.86,.32,;7.85,1.86,;6.53,-.45,;6.53,-2,;7.86,-2.77,;9.2,-2,)|
Show InChI InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
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n/an/a>3.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ERBb2 phosphorylation in human MIAPaCa cells by ELISA

Bioorg Med Chem Lett 20: 6067-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.052
BindingDB Entry DOI: 10.7270/Q29S1R7Z
More data for this
Ligand-Target Pair
Insulin-like growth factor I receptor


(Homo sapiens (Human))		BDBM50219382
PNG
(3-((1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl)-1...)
Show SMILES CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |wU:7.7,9.12,(13.72,-11.86,;13.25,-10.4,;11.74,-10.07,;11.27,-8.61,;12.31,-7.47,;13.81,-7.78,;14.28,-9.25,;11.83,-6.01,;10.46,-5.31,;11.15,-3.94,;12.53,-4.64,;10.68,-2.48,;11.59,-1.22,;10.67,.03,;11.15,1.5,;10.12,2.63,;10.58,4.09,;12.09,4.42,;12.57,5.88,;14.08,6.21,;15.12,5.05,;14.63,3.58,;13.12,3.27,;12.65,1.81,;16.62,5.37,;17.65,4.22,;19.15,4.54,;19.63,6.01,;18.59,7.15,;17.09,6.83,;9.2,-.45,;7.86,.32,;7.85,1.86,;6.53,-.45,;6.53,-2,;7.86,-2.77,;9.2,-2,)|
Show InChI InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
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n/an/a 65n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of IGF1R phosphorylation in human MIAPaCa cells by ELISA

Bioorg Med Chem Lett 20: 6067-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.052
BindingDB Entry DOI: 10.7270/Q29S1R7Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50219382
PNG
(3-((1s,3s)-3-(4-methylpiperazin-1-yl)cyclobutyl)-1...)
Show SMILES CN1CCN(CC1)[C@H]1C[C@H](C1)c1nc(-c2ccc3ccc(nc3c2)-c2ccccc2)c2c(N)nccn12 |wU:7.7,9.12,(13.72,-11.86,;13.25,-10.4,;11.74,-10.07,;11.27,-8.61,;12.31,-7.47,;13.81,-7.78,;14.28,-9.25,;11.83,-6.01,;10.46,-5.31,;11.15,-3.94,;12.53,-4.64,;10.68,-2.48,;11.59,-1.22,;10.67,.03,;11.15,1.5,;10.12,2.63,;10.58,4.09,;12.09,4.42,;12.57,5.88,;14.08,6.21,;15.12,5.05,;14.63,3.58,;13.12,3.27,;12.65,1.81,;16.62,5.37,;17.65,4.22,;19.15,4.54,;19.63,6.01,;18.59,7.15,;17.09,6.83,;9.2,-.45,;7.86,.32,;7.85,1.86,;6.53,-.45,;6.53,-2,;7.86,-2.77,;9.2,-2,)|
Show InChI InChI=1S/C30H31N7/c1-35-13-15-36(16-14-35)24-17-23(18-24)30-34-27(28-29(31)32-11-12-37(28)30)22-8-7-21-9-10-25(33-26(21)19-22)20-5-3-2-4-6-20/h2-12,19,23-24H,13-18H2,1H3,(H2,31,32)/t23-,24+
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n/an/a>3.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in human MIAPaCa cells by ELISA

Bioorg Med Chem Lett 20: 6067-71 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.052
BindingDB Entry DOI: 10.7270/Q29S1R7Z
More data for this
Ligand-Target Pair