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Compile Data Set for Download or QSAR

Found 460 hits with Last Name = 'davis' and Initial = 'n'   
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
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533742
PNG
(CHEMBL4593786)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2Cl)C(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C22H26ClF5N6O3S/c1-32-13-18(30-31-32)38(36,37)34-10-8-33(9-11-34)20(4-6-21(24,25)7-5-20)14-29-19(35)16-3-2-15(12-17(16)23)22(26,27)28/h2-3,12-13H,4-11,14H2,1H3,(H,29,35)
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n/an/a 0.671n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533732
PNG
(CHEMBL4526580)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2OC(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C22H26ClF5N6O4S/c1-32-13-17(30-31-32)39(36,37)34-11-9-33(10-12-34)20(5-7-21(24,25)8-6-20)14-29-19(35)18-15(23)3-2-4-16(18)38-22(26,27)28/h2-4,13H,5-12,14H2,1H3,(H,29,35)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533748
PNG
(CHEMBL4468117)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2C(F)(F)F)C(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C23H26F8N6O3S/c1-35-13-18(33-34-35)41(39,40)37-10-8-36(9-11-37)20(4-6-21(24,25)7-5-20)14-32-19(38)16-3-2-15(22(26,27)28)12-17(16)23(29,30)31/h2-3,12-13H,4-11,14H2,1H3,(H,32,38)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350832
PNG
(CHEMBL1819274)
Show SMILES CCc1nn2ccccc2c1CCN(Cc1ccc(\C=C\C(=O)NO)cc1)C(C)C
Show InChI InChI=1S/C24H30N4O2/c1-4-22-21(23-7-5-6-15-28(23)25-22)14-16-27(18(2)3)17-20-10-8-19(9-11-20)12-13-24(29)26-30/h5-13,15,18,30H,4,14,16-17H2,1-3H3,(H,26,29)/b13-12+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350831
PNG
(CHEMBL1819273)
Show SMILES CC(C)N(CCc1c(C)nn2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C23H28N4O2/c1-17(2)26(15-13-21-18(3)24-27-14-5-4-6-22(21)27)16-20-9-7-19(8-10-20)11-12-23(28)25-29/h4-12,14,17,29H,13,15-16H2,1-3H3,(H,25,28)/b12-11+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533727
PNG
(CHEMBL4456392)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(F)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26ClF3N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(23)12-17(16)22/h2-3,12-13H,4-11,14H2,1H3,(H,26,32)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533730
PNG
(CHEMBL4582587)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26Cl2F2N6O3S/c1-29-13-18(27-28-29)35(33,34)31-10-8-30(9-11-31)20(4-6-21(24,25)7-5-20)14-26-19(32)16-3-2-15(22)12-17(16)23/h2-3,12-13H,4-11,14H2,1H3,(H,26,32)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533749
PNG
(CHEMBL4516089)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26Cl2F2N6O3S/c1-29-13-17(27-28-29)35(33,34)31-11-9-30(10-12-31)20(5-7-21(24,25)8-6-20)14-26-19(32)18-15(22)3-2-4-16(18)23/h2-4,13H,5-12,14H2,1H3,(H,26,32)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350818
PNG
(CHEMBL1819257)
Show SMILES COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C26H26N4O3/c1-33-24-13-15-28-17-22(24)26-21(20-4-2-3-5-23(20)29-26)12-14-27-16-19-8-6-18(7-9-19)10-11-25(31)30-32/h2-11,13,15,17,27,29,32H,12,14,16H2,1H3,(H,30,31)/b11-10+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350827
PNG
(CHEMBL1819267)
Show SMILES CC(C)(C)c1[nH]c2ncccc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:21.22|
Show InChI InChI=1S/C23H28N4O2/c1-23(2,3)21-18(19-5-4-13-25-22(19)26-21)12-14-24-15-17-8-6-16(7-9-17)10-11-20(28)27-29/h4-11,13,24,29H,12,14-15H2,1-3H3,(H,25,26)(H,27,28)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533723
PNG
(CHEMBL4572086)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2OC(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C23H27ClF5N5O4S/c1-32-13-18(31-15-32)39(36,37)34-11-9-33(10-12-34)21(5-7-22(25,26)8-6-21)14-30-20(35)19-16(24)3-2-4-17(19)38-23(27,28)29/h2-4,13,15H,5-12,14H2,1H3,(H,30,35)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533725
PNG
(CHEMBL4579165)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCCCC1
Show InChI InChI=1S/C21H28Cl2N6O3S/c1-27-14-19(25-26-27)33(31,32)29-11-9-28(10-12-29)21(7-3-2-4-8-21)15-24-20(30)17-6-5-16(22)13-18(17)23/h5-6,13-14H,2-4,7-12,15H2,1H3,(H,24,30)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433481
PNG
(CHEMBL2381115)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C21H20N6O2S/c28-19(24-16-11-23-6-5-18(16)26-9-7-22-8-10-26)17-13-30-21(25-17)27-12-14-3-1-2-4-15(14)20(27)29/h1-6,11,13,22H,7-10,12H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350835
PNG
(CHEMBL1819272)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c(nn3ccccc23)-c2ccccc2)cc1
Show InChI InChI=1S/C25H24N4O2/c30-24(28-31)14-13-19-9-11-20(12-10-19)18-26-16-15-22-23-8-4-5-17-29(23)27-25(22)21-6-2-1-3-7-21/h1-14,17,26,31H,15-16,18H2,(H,28,30)/b14-13+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433490
PNG
(CHEMBL2381246)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)-n1ncc2ccccc12
Show InChI InChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433488
PNG
(CHEMBL2381249)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C21H21N7OS/c29-20(23-16-7-3-4-8-18(16)28-11-9-22-10-12-28)17-13-30-21(24-17)25-19-14-5-1-2-6-15(14)26-27-19/h1-8,13,22H,9-12H2,(H,23,29)(H2,24,25,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350820
PNG
(CHEMBL1819260)
Show SMILES CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C24H29N3O2/c1-24(2,3)23-20(19-6-4-5-7-21(19)26-23)14-15-25-16-18-10-8-17(9-11-18)12-13-22(28)27-29/h4-13,25-26,29H,14-16H2,1-3H3,(H,27,28)/b13-12+
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533736
PNG
(CHEMBL4462009)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCCCC1
Show InChI InChI=1S/C22H29Cl2N5O3S/c1-27-14-20(26-16-27)33(31,32)29-11-9-28(10-12-29)22(7-3-2-4-8-22)15-25-21(30)18-6-5-17(23)13-19(18)24/h5-6,13-14,16H,2-4,7-12,15H2,1H3,(H,25,30)
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n/an/a 2.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533733
PNG
(CHEMBL4532784)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2Cl)C(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C23H27ClF5N5O3S/c1-32-13-19(31-15-32)38(36,37)34-10-8-33(9-11-34)21(4-6-22(25,26)7-5-21)14-30-20(35)17-3-2-16(12-18(17)24)23(27,28)29/h2-3,12-13,15H,4-11,14H2,1H3,(H,30,35)
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n/an/a 2.40n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334855
PNG
(6-iodo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(I)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H18IN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334853
PNG
(6-chloro-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Cl)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H18ClN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433486
PNG
(CHEMBL2381102)
Show SMILES COc1ccc(cc1)-c1cc(Nc2nc(cs2)C(=O)Nc2ccccc2N2CCNCC2)[nH]n1
Show InChI InChI=1S/C24H25N7O2S/c1-33-17-8-6-16(7-9-17)19-14-22(30-29-19)28-24-27-20(15-34-24)23(32)26-18-4-2-3-5-21(18)31-12-10-25-11-13-31/h2-9,14-15,25H,10-13H2,1H3,(H,26,32)(H2,27,28,29,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433483
PNG
(CHEMBL2381112)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C21H19N5OS2/c27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19/h1-6,11-13,22H,7-10H2,(H,24,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433480
PNG
(CHEMBL2381221)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-n1ncc2ccccc12
Show InChI InChI=1S/C20H19N7OS/c28-19(24-15-12-22-6-5-18(15)26-9-7-21-8-10-26)16-13-29-20(25-16)27-17-4-2-1-3-14(17)11-23-27/h1-6,11-13,21H,7-10H2,(H,24,28)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433479
PNG
(CHEMBL2381222)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C20H20N8OS/c29-19(23-15-11-22-6-5-17(15)28-9-7-21-8-10-28)16-12-30-20(24-16)25-18-13-3-1-2-4-14(13)26-27-18/h1-6,11-12,21H,7-10H2,(H,23,29)(H2,24,25,26,27)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350833
PNG
(CHEMBL1819275)
Show SMILES CC(C)N(CCc1c(nn2ccccc12)-c1ccccc1)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C28H30N4O2/c1-21(2)31(20-23-13-11-22(12-14-23)15-16-27(33)30-34)19-17-25-26-10-6-7-18-32(26)29-28(25)24-8-4-3-5-9-24/h3-16,18,21,34H,17,19-20H2,1-2H3,(H,30,33)/b16-15+
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334854
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350830
PNG
(CHEMBL1819270)
Show SMILES Cc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C20H22N4O2/c1-15-18(19-4-2-3-13-24(19)22-15)11-12-21-14-17-7-5-16(6-8-17)9-10-20(25)23-26/h2-10,13,21,26H,11-12,14H2,1H3,(H,23,25)/b10-9+
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n/an/a 3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433476
PNG
(CHEMBL2381116)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cnccc1N1CCNCC1
Show InChI InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
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n/an/a 3.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHK1

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433478
PNG
(CHEMBL2381223)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1cc(F)ccc1N1CCNCC1
Show InChI InChI=1S/C23H22FN5O3S/c1-32-16-4-2-14-12-29(22(31)17(14)11-16)23-27-19(13-33-23)21(30)26-18-10-15(24)3-5-20(18)28-8-6-25-7-9-28/h2-5,10-11,13,25H,6-9,12H2,1H3,(H,26,30)
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350821
PNG
(CHEMBL1819261)
Show SMILES CC(C)N(CCc1c([nH]c2ccccc12)C(C)(C)O)Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C26H33N3O3/c1-18(2)29(17-20-11-9-19(10-12-20)13-14-24(30)28-32)16-15-22-21-7-5-6-8-23(21)27-25(22)26(3,4)31/h5-14,18,27,31-32H,15-17H2,1-4H3,(H,28,30)/b14-13+
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350826
PNG
(CHEMBL1819266)
Show SMILES ONC(=O)C=Cc1ccc(CNCCc2c[nH]c3ncccc23)cc1 |w:5.5|
Show InChI InChI=1S/C19H20N4O2/c24-18(23-25)8-7-14-3-5-15(6-4-14)12-20-11-9-16-13-22-19-17(16)2-1-10-21-19/h1-8,10,13,20,25H,9,11-12H2,(H,21,22)(H,23,24)
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433489
PNG
(CHEMBL2381248)
Show SMILES COc1ccc2CN(C(=O)c2c1)c1nc(cs1)C(=O)Nc1ccccc1N1CCNCC1
Show InChI InChI=1S/C23H23N5O3S/c1-31-16-7-6-15-13-28(22(30)17(15)12-16)23-26-19(14-32-23)21(29)25-18-4-2-3-5-20(18)27-10-8-24-9-11-27/h2-7,12,14,24H,8-11,13H2,1H3,(H,25,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334849
PNG
(CHEMBL1643236 | Syn-5-((3-aminocyclohexyl)methyl)-...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(C[C@H]3CCC[C@@H](N)C3)nc12 |r|
Show InChI InChI=1S/C17H22BrN7/c1-24-9-11(7-21-24)13-8-22-25-16(20)15(18)14(23-17(13)25)6-10-3-2-4-12(19)5-10/h7-10,12H,2-6,19-20H2,1H3/t10-,12+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533752
PNG
(CHEMBL4573115)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(F)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27ClF3N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
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n/an/a 5.10n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533743
PNG
(CHEMBL4555741)
Show SMILES Cl.Cn1cc(nn1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(F)cccc2F)CCC(F)(F)CC1
Show InChI InChI=1S/C21H26F4N6O3S/c1-29-13-17(27-28-29)35(33,34)31-11-9-30(10-12-31)20(5-7-21(24,25)8-6-20)14-26-19(32)18-15(22)3-2-4-16(18)23/h2-4,13H,5-12,14H2,1H3,(H,26,32)
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AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533734
PNG
(CHEMBL4439865)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(Cl)cc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27Cl2F2N5O3S/c1-29-13-19(28-15-29)35(33,34)31-10-8-30(9-11-31)21(4-6-22(25,26)7-5-21)14-27-20(32)17-3-2-16(23)12-18(17)24/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
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n/an/a 5.30n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533750
PNG
(CHEMBL4475426)
Show SMILES Cl.Cn1cnc(c1)S(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2c(Cl)cccc2Cl)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27Cl2F2N5O3S/c1-29-13-18(28-15-29)35(33,34)31-11-9-30(10-12-31)21(5-7-22(25,26)8-6-21)14-27-20(32)19-16(23)3-2-4-17(19)24/h2-4,13,15H,5-12,14H2,1H3,(H,27,32)
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n/an/a 5.60n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350829
PNG
(CHEMBL1819269)
Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2cnn3ccccc23)cc1
Show InChI InChI=1S/C19H20N4O2/c24-19(22-25)9-8-15-4-6-16(7-5-15)13-20-11-10-17-14-21-23-12-2-1-3-18(17)23/h1-9,12,14,20,25H,10-11,13H2,(H,22,24)/b9-8+
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334876
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(thiomorpho...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(nc12)C1CNCCS1
Show InChI InChI=1S/C14H16BrN7S/c1-21-7-8(4-18-21)9-5-19-22-13(16)11(15)12(20-14(9)22)10-6-17-2-3-23-10/h4-5,7,10,17H,2-3,6,16H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350838
PNG
(CHEMBL1819271)
Show SMILES CCc1nn2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H24N4O2/c1-2-19-18(20-5-3-4-14-25(20)23-19)12-13-22-15-17-8-6-16(7-9-17)10-11-21(26)24-27/h3-11,14,22,27H,2,12-13,15H2,1H3,(H,24,26)/b11-10+
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433484
PNG
(CHEMBL2381111)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)-c1ccc2sccc2c1
Show InChI InChI=1S/C21H19N5OS2/c27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19/h1-5,10-13,22H,6-9H2,(H,24,27)
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334847
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(pyrrolidin...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(CC3CCNC3)nc12
Show InChI InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)13(16)12(21-15(11)23)4-9-2-3-18-5-9/h6-9,18H,2-5,17H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334848
PNG
(6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-...)
Show SMILES Cn1cc(cn1)-c1cnn2c(N)c(Br)c(CC3CCCNC3)nc12
Show InChI InChI=1S/C16H20BrN7/c1-23-9-11(7-20-23)12-8-21-24-15(18)14(17)13(22-16(12)24)5-10-3-2-4-19-6-10/h7-10,19H,2-6,18H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433482
PNG
(CHEMBL2381114)
Show SMILES O=C(Nc1cnccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1
Show InChI InChI=1S/C21H22N6OS/c28-20(24-17-11-23-6-5-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-3-1-2-4-16(15)13-27/h1-6,11,14,22H,7-10,12-13H2,(H,24,28)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50433491
PNG
(CHEMBL2381238)
Show SMILES O=C(Nc1ccccc1N1CCNCC1)c1csc(n1)N1Cc2ccccc2C1
Show InChI InChI=1S/C22H23N5OS/c28-21(24-18-7-3-4-8-20(18)26-11-9-23-10-12-26)19-15-29-22(25-19)27-13-16-5-1-2-6-17(16)14-27/h1-8,15,23H,9-14H2,(H,24,28)
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate af...

Bioorg Med Chem Lett 23: 2590-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.108
BindingDB Entry DOI: 10.7270/Q2125V19
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))		BDBM50350824
PNG
(CHEMBL1819264)
Show SMILES Cc1[nH]c2nccnc2c1CCNCc1ccc(C=CC(=O)NO)cc1 |w:18.19|
Show InChI InChI=1S/C19H21N5O2/c1-13-16(18-19(23-13)22-11-10-21-18)8-9-20-12-15-4-2-14(3-5-15)6-7-17(25)24-26/h2-7,10-11,20,26H,8-9,12H2,1H3,(H,22,23)(H,24,25)
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of HDAC1

J Med Chem 54: 4752-72 (2011)


Article DOI: 10.1021/jm200388e
BindingDB Entry DOI: 10.7270/Q23N24DW
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))		BDBM50334871
PNG
(6-bromo-3-(2-methylthiazol-5-yl)-5-(piperidin-3-yl...)
Show SMILES Cc1ncc(s1)-c1cnn2c(N)c(Br)c(nc12)C1CCCNC1
Show InChI InChI=1S/C15H17BrN6S/c1-8-19-7-11(23-8)10-6-20-22-14(17)12(16)13(21-15(10)22)9-3-2-4-18-5-9/h6-7,9,18H,2-5,17H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of histidine-tagged recombinant CHK1 expressed in baculovirus expression system after 2 hrs by scintillation proximity assay

Bioorg Med Chem Lett 21: 471-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.114
BindingDB Entry DOI: 10.7270/Q2P26ZC9
More data for this
Ligand-Target Pair
Sodium- and chloride-dependent glycine transporter 1


(Homo sapiens (Human))		BDBM50533739
PNG
(CHEMBL4447922)
Show SMILES Cl.CCS(=O)(=O)N1CCN(CC1)C1(CNC(=O)c2ccc(cc2C(F)(F)F)C(F)(F)F)CCC(F)(F)CC1
Show InChI InChI=1S/C22H27F8N3O3S/c1-2-37(35,36)33-11-9-32(10-12-33)19(5-7-20(23,24)8-6-19)14-31-18(34)16-4-3-15(21(25,26)27)13-17(16)22(28,29)30/h3-4,13H,2,5-12,14H2,1H3,(H,31,34)
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n/an/a 8.40n/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Inhibition of glycine transporter-1B in human JAR cells assessed as reduction in [14C]glycine uptake preincubated for 10 mins followed by [14C]glycin...

J Med Chem 59: 8473-94 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00914
BindingDB Entry DOI: 10.7270/Q23R0XC7
More data for this
Ligand-Target Pair
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