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Compile Data Set for Download or QSAR

Found 1268 hits with Last Name = 'bauer' and Initial = 'sm'   
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50193861
PNG
(5-chloro-N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimet...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)
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0.0440n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249120
PNG
(CHEMBL472967 | N-(4-chloro-2-(5-chloropyridin-2-yl...)
Show SMILES CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
Show InChI InChI=1S/C22H18Cl2FN5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-4-13(23)10-16(18)22(32)29-19-8-5-14(24)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)
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0.0600n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM19023
PNG
(1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
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0.0800n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50249423
PNG
(CHEMBL515919 | N-(2-(5-chloropyridin-2-ylcarbamoyl...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2F)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)
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0.105n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249298
PNG
(BEVYXXA | CHEMBL512351 | N-(5-chloropyridin-2-yl)-...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
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0.117n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O |r|
Show InChI InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50249295
PNG
(CHEMBL471725 | N-(5-chloropyridin-2-yl)-2-(4-(N,N-...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H20ClN5O2/c1-28(2)20(24)14-7-9-15(10-8-14)21(29)26-18-6-4-3-5-17(18)22(30)27-19-12-11-16(23)13-25-19/h3-13,24H,1-2H3,(H,26,29)(H,25,27,30)
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1.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50144092
PNG
(CHEMBL294121 | [4-(5-Chloro-1H-indole-2-sulfonyl)-...)
Show SMILES CN1CCN=C1c1ccc(cc1)C(=O)N1CCN(CC1)S(=O)(=O)c1cc2cc(Cl)ccc2[nH]1 |c:4|
Show InChI InChI=1S/C23H24ClN5O3S/c1-27-9-8-25-22(27)16-2-4-17(5-3-16)23(30)28-10-12-29(13-11-28)33(31,32)21-15-18-14-19(24)6-7-20(18)26-21/h2-7,14-15,26H,8-13H2,1H3
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1.90n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against Coagulation factor X was determined


Bioorg Med Chem Lett 14: 2073-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.049
BindingDB Entry DOI: 10.7270/Q2P84B98
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50193861
PNG
(5-chloro-N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimet...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)
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110n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50193849
PNG
(CHEMBL219106 | N-(2-(5-chloropyridin-2-ylcarbamoyl...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2N2CCCCC2)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C28H31ClN6O3/c1-34(2)26(30)18-7-10-21(24(15-18)35-13-5-4-6-14-35)27(36)32-23-11-9-20(38-3)16-22(23)28(37)33-25-12-8-19(29)17-31-25/h7-12,15-17,30H,4-6,13-14H2,1-3H3,(H,32,36)(H,31,33,37)
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200n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50249120
PNG
(CHEMBL472967 | N-(4-chloro-2-(5-chloropyridin-2-yl...)
Show SMILES CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
Show InChI InChI=1S/C22H18Cl2FN5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-4-13(23)10-16(18)22(32)29-19-8-5-14(24)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)
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420n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50249298
PNG
(BEVYXXA | CHEMBL512351 | N-(5-chloropyridin-2-yl)-...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
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1.80E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50249423
PNG
(CHEMBL515919 | N-(2-(5-chloropyridin-2-ylcarbamoyl...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2F)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)
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2.10E+3n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50193850
PNG
(2-(3-(5-chloropyridin-2-ylcarbamoyl)-4-(4-(N,N-dim...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccc(OCC(O)=O)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C24H22ClN5O5/c1-30(2)22(26)14-3-5-15(6-4-14)23(33)28-19-9-8-17(35-13-21(31)32)11-18(19)24(34)29-20-10-7-16(25)12-27-20/h3-12,26H,13H2,1-2H3,(H,28,33)(H,31,32)(H,27,29,34)
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>1.00E+4n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50193842
PNG
(1-(2-(2-(5-chloropyridin-2-ylcarbamoyl)-4-methoxyp...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2N2CCC(CC2)C(O)=O)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C29H31ClN6O5/c1-35(2)26(31)18-4-7-21(24(14-18)36-12-10-17(11-13-36)29(39)40)27(37)33-23-8-6-20(41-3)15-22(23)28(38)34-25-9-5-19(30)16-32-25/h4-9,14-17,31H,10-13H2,1-3H3,(H,33,37)(H,39,40)(H,32,34,38)
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>1.00E+4n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241077
PNG
(CHEMBL4060815)
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n/an/a 0.100n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM202553
PNG
((E/Z)-2-cyano-3-(5-(1-cyclohexyl-1,6-dihydroimidaz...)
Show SMILES CN(C)C(=O)C(=C\c1ccc(o1)-c1nc2cnc3[nH]ccc3c2n1C1CCCCC1)\C#N
Show InChI InChI=1S/C24H24N6O2/c1-29(2)24(31)15(13-25)12-17-8-9-20(32-17)23-28-19-14-27-22-18(10-11-26-22)21(19)30(23)16-6-4-3-5-7-16/h8-12,14,16H,3-7H2,1-2H3,(H,26,27)/b15-12+
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n/an/a 0.127n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen



Assay Description
A commercial assay by Reaction Biology Corp.


Cell Chem Biol 23: 1335-1340 (2016)


Article DOI: 10.1016/j.chembiol.2016.10.008
BindingDB Entry DOI: 10.7270/Q2WS8S22
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM202554
PNG
((E/Z)-2-cyano-N,N-dimethyl-3-(5-(1-((1S,2R)-2-meth...)
Show SMILES C[C@@H]1CCCC[C@@H]1n1c(nc2cnc3[nH]ccc3c12)-c1ccc(\C=C(/C#N)C(=O)N(C)C)o1 |r|
Show InChI InChI=1/C25H26N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-12,14-15,20H,4-7H2,1-3H3,(H,27,28)/b16-12+/t15-,20+/s2
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n/an/a 0.154n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen



Assay Description
A commercial assay by Reaction Biology Corp.


Cell Chem Biol 23: 1335-1340 (2016)


Article DOI: 10.1016/j.chembiol.2016.10.008
BindingDB Entry DOI: 10.7270/Q2WS8S22
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50425360
PNG
(CHEMBL2316207)
Show SMILES Fc1ccc(Nc2ccc3c(CCc4ccc(cc4C3=O)C(=O)NCCN3CCOCC3)c2)cc1NC(=O)c1ccccc1
Show InChI InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)
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n/an/a 0.200n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241058
PNG
(CHEMBL4104440)
PDB
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Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241059
PNG
(CHEMBL4069496)
PDB
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n/an/a 0.200n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241078
PNG
(CHEMBL4073561)
PDB
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Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50425360
PNG
(CHEMBL2316207)
Show SMILES Fc1ccc(Nc2ccc3c(CCc4ccc(cc4C3=O)C(=O)NCCN3CCOCC3)c2)cc1NC(=O)c1ccccc1
Show InChI InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)
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University of T£bingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAP kinase (unknown origin) by ELISA


J Med Chem 56: 241-53 (2013)


Article DOI: 10.1021/jm301539x
BindingDB Entry DOI: 10.7270/Q2TB187B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241013
PNG
(CHEMBL4066023)
PDB
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Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241010
PNG
(CHEMBL4074237)
PDB
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n/an/a 0.280n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.292n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen



Assay Description
A commercial assay by Reaction Biology Corp.


Cell Chem Biol 23: 1335-1340 (2016)


Article DOI: 10.1016/j.chembiol.2016.10.008
BindingDB Entry DOI: 10.7270/Q2WS8S22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241055
PNG
(CHEMBL4066347)
PDB
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n/an/a 0.300n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50425359
PNG
(CHEMBL2316490)
Show SMILES Fc1ccc(Nc2ccc3c(CCc4ccc(OCCN5CCOCC5)cc4C3=O)c2)cc1NC(=O)c1ccsc1
Show InChI InChI=1S/C32H30FN3O4S/c33-29-8-5-25(18-30(29)35-32(38)23-9-16-41-20-23)34-24-4-7-27-22(17-24)2-1-21-3-6-26(19-28(21)31(27)37)40-15-12-36-10-13-39-14-11-36/h3-9,16-20,34H,1-2,10-15H2,(H,35,38)
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n/an/a 0.300n/an/an/an/an/an/a



University of T£bingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAP kinase (unknown origin) by ELISA


J Med Chem 56: 241-53 (2013)


Article DOI: 10.1021/jm301539x
BindingDB Entry DOI: 10.7270/Q2TB187B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241062
PNG
(CHEMBL4100394)
PDB
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n/an/a 0.300n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241017
PNG
(CHEMBL4101643)
PDB
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n/an/a 0.300n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241020
PNG
(CHEMBL4072910)
PDB
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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249166
PNG
(2-(azetidin-1-yl)-N-(4-chloro-2-(5-chloropyridin-2...)
Show SMILES CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(c1)N1CCC1
Show InChI InChI=1S/C25H24Cl2N6O2/c1-32(2)23(28)15-4-7-18(21(12-15)33-10-3-11-33)24(34)30-20-8-5-16(26)13-19(20)25(35)31-22-9-6-17(27)14-29-22/h4-9,12-14,28H,3,10-11H2,1-2H3,(H,30,34)(H,29,31,35)
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n/an/a 0.400n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241032
PNG
(CHEMBL4082939)
PDB
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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241061
PNG
(CHEMBL4089021)
PDB
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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241060
PNG
(CHEMBL4096722)
PDB
MMDB

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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241014
PNG
(CHEMBL4087408)
PDB
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n/an/a 0.400n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 0.496n/an/an/an/an/an/a



Eberhard-Karls-University Tuebingen



Assay Description
A commercial assay by Reaction Biology Corp.


Cell Chem Biol 23: 1335-1340 (2016)


Article DOI: 10.1016/j.chembiol.2016.10.008
BindingDB Entry DOI: 10.7270/Q2WS8S22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50249117
PNG
(5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimeth...)
Show SMILES CC(C)Oc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)C(=N)N(C)C
Show InChI InChI=1S/C25H25Cl2N5O3/c1-14(2)35-20-12-18(27)11-19(25(34)30-21-10-9-17(26)13-29-21)22(20)31-24(33)16-7-5-15(6-8-16)23(28)32(3)4/h5-14,28H,1-4H3,(H,31,33)(H,29,30,34)
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Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249165
PNG
(CHEMBL515254 | N-(4-chloro-2-(5-chloropyridin-2-yl...)
Show SMILES COCCN(C)c1cc(ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)C(=N)N(C)C
Show InChI InChI=1S/C26H28Cl2N6O3/c1-33(2)24(29)16-5-8-19(22(13-16)34(3)11-12-37-4)25(35)31-21-9-6-17(27)14-20(21)26(36)32-23-10-7-18(28)15-30-23/h5-10,13-15,29H,11-12H2,1-4H3,(H,31,35)(H,30,32,36)
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n/an/a 0.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249121
PNG
(CHEMBL472778 | N-(4-chloro-2-(5-chloropyridin-2-yl...)
Show SMILES COc1cc(ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)C(=N)N(C)C
Show InChI InChI=1S/C23H21Cl2N5O3/c1-30(2)21(26)13-4-7-16(19(10-13)33-3)22(31)28-18-8-5-14(24)11-17(18)23(32)29-20-9-6-15(25)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)
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n/an/a 0.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249119
PNG
(5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimeth...)
Show SMILES CCN(C)c1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)C(=N)N(C)C
Show InChI InChI=1S/C25H26Cl2N6O2/c1-5-33(4)20-13-18(27)12-19(25(35)30-21-11-10-17(26)14-29-21)22(20)31-24(34)16-8-6-15(7-9-16)23(28)32(2)3/h6-14,28H,5H2,1-4H3,(H,31,34)(H,29,30,35)
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Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249118
PNG
(5-chloro-N-(5-chloropyridin-2-yl)-3-(dimethylamino...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1c(cc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)N(C)C
Show InChI InChI=1S/C24H24Cl2N6O2/c1-31(2)19-12-17(26)11-18(24(34)29-20-10-9-16(25)13-28-20)21(19)30-23(33)15-7-5-14(6-8-15)22(27)32(3)4/h5-13,27H,1-4H3,(H,30,33)(H,28,29,34)
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n/an/a 0.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241016
PNG
(CHEMBL4077602)
PDB
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n/an/a 0.5n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50193861
PNG
(5-chloro-N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimet...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)
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n/an/a 0.5n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50425384
PNG
(CHEMBL2316466)
Show SMILES Fc1cc(F)c(Nc2ccc3c(CCc4ccc(OCCN5CCOCC5)cc4C3=O)c2)cc1NC(=O)c1ccsc1
Show InChI InChI=1S/C32H29F2N3O4S/c33-27-17-28(34)30(36-32(39)22-7-14-42-19-22)18-29(27)35-23-4-6-25-21(15-23)2-1-20-3-5-24(16-26(20)31(25)38)41-13-10-37-8-11-40-12-9-37/h3-7,14-19,35H,1-2,8-13H2,(H,36,39)
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n/an/a 0.5n/an/an/an/an/an/a



University of T£bingen

Curated by ChEMBL


Assay Description
Inhibition of p38alpha MAP kinase (unknown origin) by ELISA


J Med Chem 56: 241-53 (2013)


Article DOI: 10.1021/jm301539x
BindingDB Entry DOI: 10.7270/Q2TB187B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241038
PNG
(CHEMBL4071095)
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n/an/a 0.600n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241000
PNG
(CHEMBL4092372)
PDB
MMDB

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n/an/a 0.600n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL


Assay Description
Opioid receptor binding affinity in rat brain membrane preparations by the displacement of [3H]- DPDPE (Opioid receptor delta 1-selective radioligand...


J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50249326
PNG
(5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimeth...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)C(=N)N(C)C
Show InChI InChI=1S/C23H21Cl2N5O3/c1-30(2)21(26)13-4-6-14(7-5-13)22(31)29-20-17(10-16(25)11-18(20)33-3)23(32)28-19-9-8-15(24)12-27-19/h4-12,26H,1-3H3,(H,29,31)(H,27,28,32)
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n/an/a 0.600n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249327
PNG
(5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimeth...)
Show SMILES CCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)C(=N)N(C)C
Show InChI InChI=1S/C24H23Cl2N5O3/c1-4-34-19-12-17(26)11-18(24(33)29-20-10-9-16(25)13-28-20)21(19)30-23(32)15-7-5-14(6-8-15)22(27)31(2)3/h5-13,27H,4H2,1-3H3,(H,30,32)(H,28,29,33)
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n/an/a 0.600n/an/an/an/an/an/a



Millennium Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50241037
PNG
(CHEMBL4076170)
PDB
MMDB

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Article
PubMed
n/an/a 0.600n/an/an/an/an/an/a



Eberhard-Karls-Universitaet Tuebingen

Curated by ChEMBL




J Med Chem 60: 8027-8054 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00745
BindingDB Entry DOI: 10.7270/Q2RV0QVZ
More data for this
Ligand-Target Pair
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