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Articleid 6106

Compile data set for download or QSAR
Found 20 hits of Enzyme Inhibition Constant Data   
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
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225885
PNG
(MAP02)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1cnc2[nH]c3c(C)nc(nc3c2c1)-c1cnn(C)c1
Show InChI InChI=1S/C25H26N8/c1-16-22-23(30-24(28-16)19-14-27-32(3)15-19)21-12-18(13-26-25(21)29-22)17-4-6-20(7-5-17)33-10-8-31(2)9-11-33/h4-7,12-15H,8-11H2,1-3H3,(H,26,29)
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2.20n/a 5.84n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225901
PNG
(MAP19)
Show SMILES Cc1c[nH]nc1-c1cccc(c1)-c1ccc2ncnc(N)c2n1
Show InChI InChI=1S/C17H14N6/c1-10-8-21-23-15(10)12-4-2-3-11(7-12)13-5-6-14-16(22-13)17(18)20-9-19-14/h2-9H,1H3,(H,21,23)(H2,18,19,20)
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3.66n/a 3.11n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225893
PNG
(MAP12)
Show SMILES CNC(=O)c1ccc2-c3sc(cc3CCOc2c1)-c1ccnn1-c1ccc(F)cc1F
Show InChI InChI=1S/C23H17F2N3O2S/c1-26-23(29)14-2-4-16-20(10-14)30-9-7-13-11-21(31-22(13)16)19-6-8-27-28(19)18-5-3-15(24)12-17(18)25/h2-6,8,10-12H,7,9H2,1H3,(H,26,29)
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4.61n/a 3.88n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225889
PNG
(MAP07)
Show SMILES Clc1ccccc1-c1cc2cc(NC(=O)C3CC3)ncc2[nH]1
Show InChI InChI=1S/C17H14ClN3O/c18-13-4-2-1-3-12(13)14-7-11-8-16(19-9-15(11)20-14)21-17(22)10-5-6-10/h1-4,7-10,20H,5-6H2,(H,19,21,22)
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7.79n/a 5.94n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225896
PNG
(MAP15)
Show SMILES Cc1c[nH]nc1C1CCCN(C1)c1ccc2ncnc(N)c2n1
Show InChI InChI=1S/C16H19N7/c1-10-7-20-22-14(10)11-3-2-6-23(8-11)13-5-4-12-15(21-13)16(17)19-9-18-12/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,22)(H2,17,18,19)
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PDB
10.7n/a 12.1n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225896
PNG
(MAP15)
Show SMILES Cc1c[nH]nc1C1CCCN(C1)c1ccc2ncnc(N)c2n1
Show InChI InChI=1S/C16H19N7/c1-10-7-20-22-14(10)11-3-2-6-23(8-11)13-5-4-12-15(21-13)16(17)19-9-18-12/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,22)(H2,17,18,19)
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10.7n/a 12.1n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225887
PNG
(DT2012-0355237, MAP05)
Show SMILES NC(=O)c1ccccc1NC(=O)c1ccc(o1)-c1cccc(Cl)c1
Show InChI InChI=1S/C18H13ClN2O3/c19-12-5-3-4-11(10-12)15-8-9-16(24-15)18(23)21-14-7-2-1-6-13(14)17(20)22/h1-10H,(H2,20,22)(H,21,23)
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13.6n/a 10.2n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225891
PNG
(MAP09)
Show SMILES FC(F)(F)Cn1c(cc2cc(NC(=O)C3CC3)ncc12)-c1ccccc1Cl
Show InChI InChI=1S/C19H15ClF3N3O/c20-14-4-2-1-3-13(14)15-7-12-8-17(25-18(27)11-5-6-11)24-9-16(12)26(15)10-19(21,22)23/h1-4,7-9,11H,5-6,10H2,(H,24,25,27)
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32.5n/a 21.5n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225895
PNG
(MAP14)
Show SMILES CN(C)CCC(=O)Nc1cc(F)cc(c1)-c1ccc2ncnc(N)c2c1
Show InChI InChI=1S/C19H20FN5O/c1-25(2)6-5-18(26)24-15-8-13(7-14(20)10-15)12-3-4-17-16(9-12)19(21)23-11-22-17/h3-4,7-11H,5-6H2,1-2H3,(H,24,26)(H2,21,22,23)
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75.5n/a 88.4n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225898
PNG
(MAP16)
Show SMILES Nc1ncnc2ccc(nc12)N1CCC(Cc2ccccn2)C1
Show InChI InChI=1S/C17H18N6/c18-17-16-14(20-11-21-17)4-5-15(22-16)23-8-6-12(10-23)9-13-3-1-2-7-19-13/h1-5,7,11-12H,6,8-10H2,(H2,18,20,21)
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78.3n/a 65.7n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225890
PNG
(MAP08)
Show SMILES Cn1c(cc2cnc(NC(=O)C3CC3)cc12)-c1ccccc1Cl
Show InChI InChI=1S/C18H16ClN3O/c1-22-15-9-17(21-18(23)11-6-7-11)20-10-12(15)8-16(22)13-4-2-3-5-14(13)19/h2-5,8-11H,6-7H2,1H3,(H,20,21,23)
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95.4n/a 101n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50011564
PNG
(CHEMBL3262583 | MAP10)
Show SMILES Nc1ncnc2ccc(cc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C14H10ClN3/c15-11-3-1-2-9(6-11)10-4-5-13-12(7-10)14(16)18-8-17-13/h1-8H,(H2,16,17,18)
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108n/a 92.7n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225888
PNG
(MAP06)
Show SMILES CC(=O)NCC1Cc2cc(Cl)cc(c2O1)-c1ccncc1
Show InChI InChI=1S/C16H15ClN2O2/c1-10(20)19-9-14-7-12-6-13(17)8-15(16(12)21-14)11-2-4-18-5-3-11/h2-6,8,14H,7,9H2,1H3,(H,19,20)
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109n/a 76.8n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225900
PNG
(MAP18)
Show SMILES Nc1ncc(C(=O)N[C@H]2CCC[C@@H](O)C2)c2ccc(cc12)-c1cccc(F)c1
Show InChI InChI=1S/C22H22FN3O2/c23-15-4-1-3-13(9-15)14-7-8-18-19(10-14)21(24)25-12-20(18)22(28)26-16-5-2-6-17(27)11-16/h1,3-4,7-10,12,16-17,27H,2,5-6,11H2,(H2,24,25)(H,26,28)/t16-,17+/m0/s1
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148n/a 139n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225894
PNG
(MAP13)
Show SMILES CNC(=O)c1ccc2-c3cc(nn3CCOc2c1)-c1ncnn1-c1ccc(F)cc1F
Show InChI InChI=1S/C21H16F2N6O2/c1-24-21(30)12-2-4-14-18-10-16(27-28(18)6-7-31-19(14)8-12)20-25-11-26-29(20)17-5-3-13(22)9-15(17)23/h2-5,8-11H,6-7H2,1H3,(H,24,30)
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2.55E+3n/a 1.74E+3n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225899
PNG
(MAP17)
Show SMILES CNC(=O)c1ccc2-c3c(C)c(nn3CCOc2c1)-c1ncnn1-c1ccc(F)cc1F
Show InChI InChI=1S/C22H18F2N6O2/c1-12-19(21-26-11-27-30(21)17-6-4-14(23)10-16(17)24)28-29-7-8-32-18-9-13(22(31)25-2)3-5-15(18)20(12)29/h3-6,9-11H,7-8H2,1-2H3,(H,25,31)
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6.50E+3n/a 1.00E+4n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225884
PNG
(MAP01)
Show SMILES COc1cc(ccc1O)-c1cnc(Nc2ccc(cc2)N2CCN(C)CC2)c2nccn12
Show InChI InChI=1S/C24H26N6O2/c1-28-11-13-29(14-12-28)19-6-4-18(5-7-19)27-23-24-25-9-10-30(24)20(16-26-23)17-3-8-21(31)22(15-17)32-2/h3-10,15-16,31H,11-14H2,1-2H3,(H,26,27)
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n/an/a 3.79n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225892
PNG
(MAP11)
Show SMILES N#Cc1cccc(c1)-c1cc2c(Nc3ccncc3)ncnn2c1
Show InChI InChI=1S/C18H12N6/c19-10-13-2-1-3-14(8-13)15-9-17-18(21-12-22-24(17)11-15)23-16-4-6-20-7-5-16/h1-9,11-12H,(H,20,21,22,23)
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n/an/a 22.5n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM225886
PNG
(MAP04)
Show SMILES Cc1cc(C)c2c(N)c(sc2n1)C#N
Show InChI InChI=1S/C10H9N3S/c1-5-3-6(2)13-10-8(5)9(12)7(4-11)14-10/h3H,12H2,1-2H3
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n/an/a 1.00E+3n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 4


(Homo sapiens (human))
BDBM50354357
PNG
(CHEMBL1836471 | DT2000-0142665, MAP03)
Show SMILES Nc1ncnc2sc3CCCCc3c12
Show InChI InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
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n/an/a 2.25E+3n/an/an/an/an/an/a



D3R



Assay Description
Z'Lyte Assay


D3R 409: (2016)


BindingDB Entry DOI: 10.7270/Q2R49PN1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%