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BDBM50109532 CHEMBL3601223

SMILES: COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1

InChI Key: InChIKey=UGXCBYVBIJACEK-UHFFFAOYSA-N

Data: 11 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 11 hits for monomerid = 50109532   
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 4.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 1.07E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of ITK (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 794n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 409n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 13n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of FLT3 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 896n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase TXK


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 36n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of TXK (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 157n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of BLK (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 49n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin) by LanthaScreen assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50109532
PNG
(CHEMBL3601223)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(NCc2cccc(NC(=O)C=C)c2)n1)N1CCN(C)CC1
Show InChI InChI=1S/C26H30ClN7O2/c1-4-24(35)30-19-7-5-6-18(14-19)16-28-25-21(27)17-29-26(32-25)31-22-9-8-20(15-23(22)36-3)34-12-10-33(2)11-13-34/h4-9,14-15,17H,1,10-13,16H2,2-3H3,(H,30,35)(H2,28,29,31,32)
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n/an/a 1.05E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) by Z'-Lyte assay


J Med Chem 58: 6589-606 (2015)


BindingDB Entry DOI: 10.7270/Q2833TSH
More data for this
Ligand-Target Pair