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Compile Data Set for Download or QSAR

Found 94 hits with Last Name = 'iwata' and Initial = 'k'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506358
PNG
(CHEMBL4462898)
Show SMILES Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)C12CCC(CC1)N2
Show InChI InChI=1S/C16H17N5OS/c1-8-10(7-17-21-8)12-6-11-13(23-12)14(22)19-15(18-11)16-4-2-9(20-16)3-5-16/h6-7,9,20H,2-5H2,1H3,(H,17,21)(H,18,19,22)
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n/an/a 0.160n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506348
PNG
(CHEMBL4436649)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)C12CC(C1)CN2 |(44.2,-7.72,;43.11,-5.71,;31.25,-8.66,;30.77,-7.21,;29.3,-6.74,;29.3,-5.2,;30.76,-4.72,;31.68,-5.96,;33.22,-5.94,;34.12,-7.19,;35.58,-6.69,;36.92,-7.46,;38.25,-6.69,;38.25,-5.15,;36.92,-4.38,;36.92,-2.84,;35.58,-5.15,;34.11,-4.69,;39.57,-7.47,;40.98,-6.84,;42,-7.99,;40.57,-8.32,;41.24,-9.32,;39.73,-9,)|
Show InChI InChI=1S/C15H15N5OS/c1-7-9(6-17-20-7)11-2-10-12(22-11)13(21)19-14(18-10)15-3-8(4-15)5-16-15/h2,6,8,16H,3-5H2,1H3,(H,17,20)(H,18,19,21)
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n/an/a 0.160n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506350
PNG
(Simurosertib | Tak 931 | Tak-931)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CC2CCN1CC2 |wD:16.18,(23.9,-5.5,;23.5,-6.99,;22.05,-7.46,;22.05,-9,;23.5,-9.47,;24.42,-8.23,;25.96,-8.23,;26.79,-6.94,;28.26,-7.33,;29.55,-6.49,;30.92,-7.17,;31.02,-8.7,;29.74,-9.56,;29.74,-11.1,;28.36,-8.87,;26.92,-9.42,;32.26,-6.4,;32.26,-4.86,;33.59,-4.09,;34.93,-4.86,;34.93,-6.4,;33.59,-7.17,;33.99,-5.69,;33.19,-5.58,)|
Show InChI InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506351
PNG
(CHEMBL4439133)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 0.410n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506359
PNG
(CHEMBL4570191)
Show SMILES Cl.FC(F)(F)c1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H14F3N5OS.ClH/c16-15(17,18)12-7(6-20-23-12)10-5-9-11(25-10)14(24)22-13(21-9)8-3-1-2-4-19-8;/h5-6,8,19H,1-4H2,(H,20,23)(H,21,22,24);1H/t8-;/m0./s1
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n/an/a 0.430n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506351
PNG
(CHEMBL4439133)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 0.440n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506353
PNG
(CHEMBL4543158)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CC=CCN1 |r,c:21|
Show InChI InChI=1S/C15H15N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h2-3,6-7,10,16H,4-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 0.530n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506350
PNG
(Simurosertib | Tak 931 | Tak-931)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CC2CCN1CC2 |wD:16.18,(23.9,-5.5,;23.5,-6.99,;22.05,-7.46,;22.05,-9,;23.5,-9.47,;24.42,-8.23,;25.96,-8.23,;26.79,-6.94,;28.26,-7.33,;29.55,-6.49,;30.92,-7.17,;31.02,-8.7,;29.74,-9.56,;29.74,-11.1,;28.36,-8.87,;26.92,-9.42,;32.26,-6.4,;32.26,-4.86,;33.59,-4.09,;34.93,-4.86,;34.93,-6.4,;33.59,-7.17,;33.99,-5.69,;33.19,-5.58,)|
Show InChI InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
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n/an/a 0.540n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506356
PNG
(CHEMBL4569914)
Show SMILES Cl.Cl.C[C@H]1CCN[C@@H]1c1nc2cc(sc2c(=O)[nH]1)-c1c[nH]nc1C |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-7-3-4-16-12(7)14-18-10-5-11(9-6-17-20-8(9)2)22-13(10)15(21)19-14;;/h5-7,12,16H,3-4H2,1-2H3,(H,17,20)(H,18,19,21);2*1H/t7-,12-;;/m0../s1
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n/an/a 0.610n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50253706
PNG
(CHEMBL4083927)
Show SMILES Cc1n[nH]cc1-c1cc2nc(CN3CCCC3)[nH]c(=O)c2s1
Show InChI InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)
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n/an/a 0.700n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506362
PNG
(CHEMBL4440266)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCN1 |r|
Show InChI InChI=1S/C14H15N5OS.2ClH/c1-7-8(6-16-19-7)11-5-10-12(21-11)14(20)18-13(17-10)9-3-2-4-15-9;;/h5-6,9,15H,2-4H2,1H3,(H,16,19)(H,17,18,20);2*1H/t9-;;/m0../s1
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n/an/a 0.710n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506359
PNG
(CHEMBL4570191)
Show SMILES Cl.FC(F)(F)c1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H14F3N5OS.ClH/c16-15(17,18)12-7(6-20-23-12)10-5-9-11(25-10)14(24)22-13(21-9)8-3-1-2-4-19-8;/h5-6,8,19H,1-4H2,(H,20,23)(H,21,22,24);1H/t8-;/m0./s1
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n/an/a 0.720n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506347
PNG
(CHEMBL4587191)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m1../s1
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n/an/a 0.910n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506361
PNG
(CHEMBL4572218)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@H]1CC2CCN1CC2 |r,wU:16.18,(31.13,-24.46,;30.64,-23,;29.17,-22.53,;29.17,-20.98,;30.63,-20.5,;31.55,-21.74,;33.09,-21.72,;34,-22.97,;35.46,-22.48,;36.8,-23.25,;38.13,-22.48,;38.13,-20.94,;36.8,-20.16,;36.8,-18.62,;35.45,-20.94,;33.98,-20.47,;39.45,-23.25,;40.78,-22.49,;42.11,-23.26,;42.11,-24.8,;40.77,-25.56,;39.45,-24.79,;40.95,-24.54,;40.79,-23.43,)|
Show InChI InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506354
PNG
(CHEMBL4529213)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCCN1 |r|
Show InChI InChI=1S/C16H19N5OS/c1-9-10(8-18-21-9)13-7-12-14(23-13)16(22)20-15(19-12)11-5-3-2-4-6-17-11/h7-8,11,17H,2-6H2,1H3,(H,18,21)(H,19,20,22)/t11-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506360
PNG
(CHEMBL4462574)
Show SMILES Cl.Cl.C[C@@H]1CN[C@@H](C1)c1nc2cc(sc2c(=O)[nH]1)-c1c[nH]nc1C |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-7-3-11(16-5-7)14-18-10-4-12(9-6-17-20-8(9)2)22-13(10)15(21)19-14;;/h4,6-7,11,16H,3,5H2,1-2H3,(H,17,20)(H,18,19,21);2*1H/t7-,11-;;/m0../s1
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n/an/a 1.30n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50253706
PNG
(CHEMBL4083927)
Show SMILES Cc1n[nH]cc1-c1cc2nc(CN3CCCC3)[nH]c(=O)c2s1
Show InChI InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)
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n/an/a 1.70n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506349
PNG
(CHEMBL4589689)
Show SMILES Cl.Cl.CN1CCC[C@H]1c1nc2cc(sc2c(=O)[nH]1)-c1c[nH]nc1C |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-16-19-8)12-6-10-13(22-12)15(21)18-14(17-10)11-4-3-5-20(11)2;;/h6-7,11H,3-5H2,1-2H3,(H,16,19)(H,17,18,21);2*1H/t11-;;/m0../s1
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506357
PNG
(CHEMBL4561384)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCC(C)(C)N1 |r|
Show InChI InChI=1S/C16H19N5OS/c1-8-9(7-17-21-8)12-6-11-13(23-12)15(22)19-14(18-11)10-4-5-16(2,3)20-10/h6-7,10,20H,4-5H2,1-3H3,(H,17,21)(H,18,19,22)/t10-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506352
PNG
(CHEMBL4457256)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCN1 |r|
Show InChI InChI=1S/C13H13N5OS/c1-6-7(5-15-18-6)10-4-9-11(20-10)13(19)17-12(16-9)8-2-3-14-8/h4-5,8,14H,2-3H2,1H3,(H,15,18)(H,16,17,19)/t8-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506348
PNG
(CHEMBL4436649)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)C12CC(C1)CN2 |(44.2,-7.72,;43.11,-5.71,;31.25,-8.66,;30.77,-7.21,;29.3,-6.74,;29.3,-5.2,;30.76,-4.72,;31.68,-5.96,;33.22,-5.94,;34.12,-7.19,;35.58,-6.69,;36.92,-7.46,;38.25,-6.69,;38.25,-5.15,;36.92,-4.38,;36.92,-2.84,;35.58,-5.15,;34.11,-4.69,;39.57,-7.47,;40.98,-6.84,;42,-7.99,;40.57,-8.32,;41.24,-9.32,;39.73,-9,)|
Show InChI InChI=1S/C15H15N5OS/c1-7-9(6-17-20-7)11-2-10-12(22-11)13(21)19-14(18-10)15-3-8(4-15)5-16-15/h2,6,8,16H,3-5H2,1H3,(H,17,20)(H,18,19,21)
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n/an/a 2.10n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506355
PNG
(CHEMBL4542797)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@]1(C)CCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)11-6-10-12(22-11)13(21)19-14(18-10)15(2)4-3-5-16-15;;/h6-7,16H,3-5H2,1-2H3,(H,17,20)(H,18,19,21);2*1H/t15-;;/m0../s1
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n/an/a 9.80n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179292
PNG
(US9125915, compound 17)
Show SMILES CONC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:7|
Show InChI InChI=1S/C20H20ClN5O2S/c1-10-11(2)29-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(27)25-28-4)19-24-23-12(3)26(19)20/h5-8,15H,9H2,1-4H3,(H,25,27)/t15-/m0/s1
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n/an/a 12.8n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))		BDBM50506350
PNG
(Simurosertib | Tak 931 | Tak-931)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CC2CCN1CC2 |wD:16.18,(23.9,-5.5,;23.5,-6.99,;22.05,-7.46,;22.05,-9,;23.5,-9.47,;24.42,-8.23,;25.96,-8.23,;26.79,-6.94,;28.26,-7.33,;29.55,-6.49,;30.92,-7.17,;31.02,-8.7,;29.74,-9.56,;29.74,-11.1,;28.36,-8.87,;26.92,-9.42,;32.26,-6.4,;32.26,-4.86,;33.59,-4.09,;34.93,-4.86,;34.93,-6.4,;33.59,-7.17,;33.99,-5.69,;33.19,-5.58,)|
Show InChI InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphorylation at Ser40 residue in human HeLa cells after 7 hrs by Western blo...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179288
PNG
(US9125915, compound 13)
Show SMILES CNC(=O)CC1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |c:6|
Show InChI InChI=1S/C20H20ClN5OS/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)23-15(9-16(27)22-4)19-25-24-12(3)26(19)20/h5-8,15H,9H2,1-4H3,(H,22,27)
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n/an/a 17.3n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:6|
Show InChI InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
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n/an/a 18.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179289
PNG
(US9125915, compound 14)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:8|
Show InChI InChI=1S/C21H22ClN5O2S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)24-16(10-17(29)23-8-9-28)20-26-25-13(3)27(20)21/h4-7,16,28H,8-10H2,1-3H3,(H,23,29)
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n/an/a 21n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50151243
PNG
(CHEMBL3771129)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(cc1)-c1cccc(c1)C#N |r,c:6|
Show InChI InChI=1S/C27H23N5O2S/c1-15-16(2)35-27-24(15)25(29-22(13-23(33)34-4)26-31-30-17(3)32(26)27)20-10-8-19(9-11-20)21-7-5-6-18(12-21)14-28/h5-12,22H,13H2,1-4H3/t22-/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of Flag-tagged BRD4 (unknown origin)-biotinylated AcH4 (Lys5, 8, 12, 16) histone peptide binding expressed in CHO cells after 60 mins by T...

Bioorg Med Chem Lett 26: 1365-70 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.084
BindingDB Entry DOI: 10.7270/Q2BZ67XN
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))		BDBM50506351
PNG
(CHEMBL4439133)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 36n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphorylation at Ser40 residue in human HeLa cells after 7 hrs by Western blo...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))		BDBM50506359
PNG
(CHEMBL4570191)
Show SMILES Cl.FC(F)(F)c1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H14F3N5OS.ClH/c16-15(17,18)12-7(6-20-23-12)10-5-9-11(25-10)14(24)22-13(21-9)8-3-1-2-4-19-8;/h5-6,8,19H,1-4H2,(H,20,23)(H,21,22,24);1H/t8-;/m0./s1
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n/an/a 41n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphorylation at Ser40 residue in human HeLa cells after 7 hrs by Western blo...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506350
PNG
(Simurosertib | Tak 931 | Tak-931)
Show SMILES Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CC2CCN1CC2 |wD:16.18,(23.9,-5.5,;23.5,-6.99,;22.05,-7.46,;22.05,-9,;23.5,-9.47,;24.42,-8.23,;25.96,-8.23,;26.79,-6.94,;28.26,-7.33,;29.55,-6.49,;30.92,-7.17,;31.02,-8.7,;29.74,-9.56,;29.74,-11.1,;28.36,-8.87,;26.92,-9.42,;32.26,-6.4,;32.26,-4.86,;33.59,-4.09,;34.93,-4.86,;34.93,-6.4,;33.59,-7.17,;33.99,-5.69,;33.19,-5.58,)|
Show InChI InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179277
PNG
(US9125915, compound 10)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(NC(=O)CCc2ccccc2)cc1 |r,c:6|
Show InChI InChI=1S/C29H29N5O3S/c1-17-18(2)38-29-26(17)27(31-23(16-25(36)37-4)28-33-32-19(3)34(28)29)21-11-13-22(14-12-21)30-24(35)15-10-20-8-6-5-7-9-20/h5-9,11-14,23H,10,15-16H2,1-4H3,(H,30,35)/t23-/m0/s1
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n/an/a 47.1n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179282
PNG
(US9125915, compound 5)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(Cl)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:6|
Show InChI InChI=1S/C19H16Cl2N4O2S/c1-9-15-16(11-4-6-12(20)7-5-11)22-13(8-14(26)27-3)18-24-23-10(2)25(18)19(15)28-17(9)21/h4-7,13H,8H2,1-3H3/t13-/m0/s1
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n/an/a 54.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179280
PNG
(US9125915, compound 3)
Show SMILES CCOC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Nc2cccnc2)cc1 |r,c:7|
Show InChI InChI=1S/C26H26N6O2S/c1-5-34-22(33)13-21-25-31-30-17(4)32(25)26-23(15(2)16(3)35-26)24(29-21)18-8-10-19(11-9-18)28-20-7-6-12-27-14-20/h6-12,14,21,28H,5,13H2,1-4H3/t21-/m0/s1
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n/an/a 54.9n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))		BDBM50506351
PNG
(CHEMBL4439133)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 59n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human GST-tagged DYRK1A expressed in baculovirus expression system by Z'-LYTE assay

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Myotonin-protein kinase


(Homo sapiens (Human))		BDBM50506351
PNG
(CHEMBL4439133)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 65n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of kinase tracer 236 binding to recombinant full-length human GST-tagged DMPK expressed in baculovirus expression system by Lanthascreen E...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506359
PNG
(CHEMBL4570191)
Show SMILES Cl.FC(F)(F)c1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H14F3N5OS.ClH/c16-15(17,18)12-7(6-20-23-12)10-5-9-11(25-10)14(24)22-13(21-9)8-3-1-2-4-19-8;/h5-6,8,19H,1-4H2,(H,20,23)(H,21,22,24);1H/t8-;/m0./s1
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n/an/a 72n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179285
PNG
(US9125915, compound 9)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(NCc2ccccc2)cc1 |r,c:6|
Show InChI InChI=1S/C27H27N5O2S/c1-16-17(2)35-27-24(16)25(29-22(14-23(33)34-4)26-31-30-18(3)32(26)27)20-10-12-21(13-11-20)28-15-19-8-6-5-7-9-19/h5-13,22,28H,14-15H2,1-4H3/t22-/m0/s1
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n/an/a 73.6n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506348
PNG
(CHEMBL4436649)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)C12CC(C1)CN2 |(44.2,-7.72,;43.11,-5.71,;31.25,-8.66,;30.77,-7.21,;29.3,-6.74,;29.3,-5.2,;30.76,-4.72,;31.68,-5.96,;33.22,-5.94,;34.12,-7.19,;35.58,-6.69,;36.92,-7.46,;38.25,-6.69,;38.25,-5.15,;36.92,-4.38,;36.92,-2.84,;35.58,-5.15,;34.11,-4.69,;39.57,-7.47,;40.98,-6.84,;42,-7.99,;40.57,-8.32,;41.24,-9.32,;39.73,-9,)|
Show InChI InChI=1S/C15H15N5OS/c1-7-9(6-17-20-7)11-2-10-12(22-11)13(21)19-14(18-10)15-3-8(4-15)5-16-15/h2,6,8,16H,3-5H2,1H3,(H,17,20)(H,18,19,21)
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n/an/a 77n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179281
PNG
(US9125915, compound 4)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(CO)sc2-n2c(C)nnc12)c1ccc(Nc2c(F)cc(F)cc2F)cc1 |r,c:6|
Show InChI InChI=1S/C26H22F3N5O3S/c1-12-20(11-35)38-26-22(12)23(31-19(10-21(36)37-3)25-33-32-13(2)34(25)26)14-4-6-16(7-5-14)30-24-17(28)8-15(27)9-18(24)29/h4-9,19,30,35H,10-11H2,1-3H3/t19-/m0/s1
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n/an/a 77.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1B


(Homo sapiens (Human))		BDBM50506351
PNG
(CHEMBL4439133)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 79n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human GST-tagged DYRK1B expressed in baculovirus expression system by Z'-LYTE assay

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))		BDBM50506358
PNG
(CHEMBL4462898)
Show SMILES Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)C12CCC(CC1)N2
Show InChI InChI=1S/C16H17N5OS/c1-8-10(7-17-21-8)12-6-11-13(23-12)14(22)19-15(18-11)16-4-2-9(20-16)3-5-16/h6-7,9,20H,2-5H2,1H3,(H,17,21)(H,18,19,22)
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n/an/a 96n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged human ROCK1 catalytic domain (1 to 477 residues) expressed in baculovirus expression system using biotin-STK-subs...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179287
PNG
(US9125915, compound 12)
Show SMILES Cc1nnc2C(CC(=O)Nc3cccnc3)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:17|
Show InChI InChI=1S/C24H21ClN6OS/c1-13-14(2)33-24-21(13)22(16-6-8-17(25)9-7-16)28-19(23-30-29-15(3)31(23)24)11-20(32)27-18-5-4-10-26-12-18/h4-10,12,19H,11H2,1-3H3,(H,27,32)
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n/an/a 108n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179276
PNG
(US9125915, compound 7)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(CO)sc2-n2c(C)nnc12)c1ccc(cc1)-c1ccc(OC)cc1 |r,c:6|
Show InChI InChI=1S/C27H26N4O4S/c1-15-22(14-32)36-27-24(15)25(28-21(13-23(33)35-4)26-30-29-16(2)31(26)27)19-7-5-17(6-8-19)18-9-11-20(34-3)12-10-18/h5-12,21,32H,13-14H2,1-4H3/t21-/m0/s1
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n/an/a 113n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179291
PNG
(US9125915, compound 16)
Show SMILES COc1ccc(NC(=O)C[C@@H]2N=C(c3c(C)c(C)sc3-n3c(C)nnc23)c2ccc(Cl)cc2)cn1 |r,c:11|
Show InChI InChI=1S/C25H23ClN6O2S/c1-13-14(2)35-25-22(13)23(16-5-7-17(26)8-6-16)29-19(24-31-30-15(3)32(24)25)11-20(33)28-18-9-10-21(34-4)27-12-18/h5-10,12,19H,11H2,1-4H3,(H,28,33)/t19-/m0/s1
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n/an/a 116n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179290
PNG
(US9125915, compound 15)
Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)Nc1ccc(N)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |c:8|
Show InChI InChI=1S/C25H23ClN6OS/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)29-20(24-31-30-15(3)32(24)25)12-21(33)28-19-10-8-18(27)9-11-19/h4-11,20H,12,27H2,1-3H3,(H,28,33)
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n/an/a 120n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase/Protein DBF4 homolog A


(Homo sapiens (Human))		BDBM50506351
PNG
(CHEMBL4439133)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C15H17N5OS.2ClH/c1-8-9(7-17-20-8)12-6-11-13(22-12)15(21)19-14(18-11)10-4-2-3-5-16-10;;/h6-7,10,16H,2-5H2,1H3,(H,17,20)(H,18,19,21);2*1H/t10-;;/m0../s1
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n/an/a 120n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human CDC7 (1 to 574 end residues)/DBF4 (1 to 674 residues) expressed in baculovirus expression system...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179275
PNG
(US9125915, compound 2)
Show SMILES CCOC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Nc2cccc(c2)C#N)cc1 |r,c:7|
Show InChI InChI=1S/C28H26N6O2S/c1-5-36-24(35)14-23-27-33-32-18(4)34(27)28-25(16(2)17(3)37-28)26(31-23)20-9-11-21(12-10-20)30-22-8-6-7-19(13-22)15-29/h6-13,23,30H,5,14H2,1-4H3/t23-/m0/s1
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n/an/a 121n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4/Histone H4


(Homo sapiens (Human))		BDBM179284
PNG
(US9125915, compound 8)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Nc2ccccc2)cc1 |r,c:6|
Show InChI InChI=1S/C26H25N5O2S/c1-15-16(2)34-26-23(15)24(18-10-12-20(13-11-18)27-19-8-6-5-7-9-19)28-21(14-22(32)33-4)25-30-29-17(3)31(25)26/h5-13,21,27H,14H2,1-4H3/t21-/m0/s1
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n/an/a 124n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...

US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
Cell division cycle 7-related protein kinase


(Homo sapiens (Human))		BDBM50506348
PNG
(CHEMBL4436649)
Show SMILES Cl.Cl.Cc1n[nH]cc1-c1cc2nc([nH]c(=O)c2s1)C12CC(C1)CN2 |(44.2,-7.72,;43.11,-5.71,;31.25,-8.66,;30.77,-7.21,;29.3,-6.74,;29.3,-5.2,;30.76,-4.72,;31.68,-5.96,;33.22,-5.94,;34.12,-7.19,;35.58,-6.69,;36.92,-7.46,;38.25,-6.69,;38.25,-5.15,;36.92,-4.38,;36.92,-2.84,;35.58,-5.15,;34.11,-4.69,;39.57,-7.47,;40.98,-6.84,;42,-7.99,;40.57,-8.32,;41.24,-9.32,;39.73,-9,)|
Show InChI InChI=1S/C15H15N5OS/c1-7-9(6-17-20-7)11-2-10-12(22-11)13(21)19-14(18-10)15-3-8(4-15)5-16-15/h2,6,8,16H,3-5H2,1H3,(H,17,20)(H,18,19,21)
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n/an/a 130n/an/an/an/an/an/a



Takeda Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CDC7 in human HeLa cells assessed as inhibition of MCM2 phosphorylation at Ser40 residue in human HeLa cells after 7 hrs by Western blo...

J Med Chem 63: 1084-1104 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01427
BindingDB Entry DOI: 10.7270/Q29G5R3K
More data for this
Ligand-Target Pair
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