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Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'mccoy' and Initial = 'ma'   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145828
PNG
(2-(4-{3-[(S)-1-Carboxy-2-(4-hydroxy-3,5-diiodo-phe...)
Show SMILES OC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCCCOc1ccc(cc1)C(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C27H23I2NO9/c28-20-12-15(13-21(29)24(20)32)14-22(26(35)36)30-27(37)39-11-3-10-38-17-8-6-16(7-9-17)23(31)18-4-1-2-5-19(18)25(33)34/h1-2,4-9,12-13,22,32H,3,10-11,14H2,(H,30,37)(H,33,34)(H,35,36)/t22-/m0/s1
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800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145844
PNG
(2-(4-{3-[(S)-1-tert-Butoxycarbonyl-2-(4-hydroxy-3,...)
Show SMILES CC(C)(C)OC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OCCCOc1ccc(cc1)C(=O)c1ccccc1C(=O)OC(C)(C)C
Show InChI InChI=1S/C35H39I2NO9/c1-34(2,3)46-31(41)25-11-8-7-10-24(25)29(39)22-12-14-23(15-13-22)44-16-9-17-45-33(43)38-28(32(42)47-35(4,5)6)20-21-18-26(36)30(40)27(37)19-21/h7-8,10-15,18-19,28,40H,9,16-17,20H2,1-6H3,(H,38,43)/t28-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145820
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-propionic acid | C...)
Show SMILES OC(=O)CCc1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C9H8I2O3/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,14H,1-2H2,(H,12,13)
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8.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145823
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-3-phenyl-propionic...)
Show SMILES OC(=O)CC(c1ccccc1)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C15H12I2O3/c16-12-6-10(7-13(17)15(12)20)11(8-14(18)19)9-4-2-1-3-5-9/h1-7,11,20H,8H2,(H,18,19)
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1.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145804
PNG
(3-(4-Hydroxy-3,5-diiodo-phenyl)-2-phenyl-propionic...)
Show SMILES OC(=O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1
Show InChI InChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
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1.40E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145815
PNG
(4-(4-Hydroxy-3,5-diiodo-phenyl)-butyric acid | CHE...)
Show SMILES OC(=O)CCCc1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C10H10I2O3/c11-7-4-6(2-1-3-9(13)14)5-8(12)10(7)15/h4-5,15H,1-3H2,(H,13,14)
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1.80E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145808
PNG
((R)-2-Acetylamino-3-(4-hydroxy-3,5-diiodo-phenyl)-...)
Show SMILES CC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)/t9-/m1/s1
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2.10E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145825
PNG
((R)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-3,5-di...)
Show SMILES CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C14H17I2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m1/s1
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2.60E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145833
PNG
((S)-2-tert-Butoxycarbonylamino-3-(4-hydroxy-3,5-di...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(O)c(I)c1)C(O)=O
Show InChI InChI=1S/C14H17I2NO5/c1-14(2,3)22-13(21)17-10(12(19)20)6-7-4-8(15)11(18)9(16)5-7/h4-5,10,18H,6H2,1-3H3,(H,17,21)(H,19,20)/t10-/m0/s1
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3.10E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145835
PNG
(4-Hydroxy-3,5-diiodo-benzoic acid | CHEMBL83650)
Show SMILES OC(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
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6.00E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50145827
PNG
(CHEMBL311209 | N-[(4-methylbenzene)sulfonamido]ben...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)NNC(=S)c1ccccc1
Show InChI InChI=1S/C14H14N2O2S2/c1-11-7-9-13(10-8-11)20(17,18)16-15-14(19)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,15,19)
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6.50E+5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition constant for HCV NS3 protease substrate binding site


J Med Chem 47: 2486-98 (2004)


Article DOI: 10.1021/jm0305117
BindingDB Entry DOI: 10.7270/Q2FF3RSP
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380310
PNG
(CHEMBL2017619)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccncc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-22-3-1-21(2-4-22)25-9-10-26(34-25)27(33)32(19-20-11-13-29-14-12-20)24-7-5-23(6-8-24)31-17-15-30-16-18-31/h1-14,30H,15-19H2
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n/an/a 90n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380309
PNG
(CHEMBL2017463)
Show SMILES Cn1ccnc1CN(C(=O)c1ccc(o1)-c1ccc(Cl)cc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C26H26ClN5O2/c1-30-15-14-29-25(30)18-32(22-8-6-21(7-9-22)31-16-12-28-13-17-31)26(33)24-11-10-23(34-24)19-2-4-20(27)5-3-19/h2-11,14-15,28H,12-13,16-18H2,1H3
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50362106
PNG
(CHEMBL1938681)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccccn1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
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n/an/a 110n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380305
PNG
(CHEMBL2017459)
Show SMILES CCN(C(=O)c1ccc(o1)-c1ccc(Cl)cc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C23H24ClN3O2/c1-2-27(20-9-7-19(8-10-20)26-15-13-25-14-16-26)23(28)22-12-11-21(29-22)17-3-5-18(24)6-4-17/h3-12,25H,2,13-16H2,1H3
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n/an/a 130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380308
PNG
(CHEMBL2017462)
Show SMILES CCCCN(C(=O)c1ccc(o1)-c1ccc(Cl)cc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C25H28ClN3O2/c1-2-3-16-29(22-10-8-21(9-11-22)28-17-14-27-15-18-28)25(30)24-13-12-23(31-24)19-4-6-20(26)7-5-19/h4-13,27H,2-3,14-18H2,1H3
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n/an/a 440n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380304
PNG
(CHEMBL2017458)
Show SMILES CN(C(=O)c1ccc(o1)-c1ccc(Cl)cc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H22ClN3O2/c1-25(18-6-8-19(9-7-18)26-14-12-24-13-15-26)22(27)21-11-10-20(28-21)16-2-4-17(23)5-3-16/h2-11,24H,12-15H2,1H3
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380306
PNG
(CHEMBL2017460)
Show SMILES CCCN(C(=O)c1ccc(o1)-c1ccc(Cl)cc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H26ClN3O2/c1-2-15-28(21-9-7-20(8-10-21)27-16-13-26-14-17-27)24(29)23-12-11-22(30-23)18-3-5-19(25)6-4-18/h3-12,26H,2,13-17H2,1H3
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n/an/a 650n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380307
PNG
(CHEMBL2017461)
Show SMILES CC(C)N(C(=O)c1ccc(o1)-c1ccc(Cl)cc1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C24H26ClN3O2/c1-17(2)28(21-9-7-20(8-10-21)27-15-13-26-14-16-27)24(29)23-12-11-22(30-23)18-3-5-19(25)6-4-18/h3-12,17,26H,13-16H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380298
PNG
(CHEMBL2017452)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)C1=CCNCC1 |t:24|
Show InChI InChI=1S/C22H19ClN2O2/c23-18-5-1-17(2-6-18)20-9-10-21(27-20)22(26)25-19-7-3-15(4-8-19)16-11-13-24-14-12-16/h1-11,24H,12-14H2,(H,25,26)
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n/an/a 2.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 2 uM ATP by DELFIA a...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380291
PNG
(CHEMBL2017445)
Show SMILES Cc1cc(Cl)ccc1-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H22ClN3O2/c1-15-14-16(23)2-7-19(15)20-8-9-21(28-20)22(27)25-17-3-5-18(6-4-17)26-12-10-24-11-13-26/h2-9,14,24H,10-13H2,1H3,(H,25,27)
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n/an/a 5.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM51932
PNG
(5-(4-chlorophenyl)-N-[4-(4-methyl-1-piperazinyl)ph...)
Show SMILES CN1CCN(CC1)c1ccc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H22ClN3O2/c1-25-12-14-26(15-13-25)19-8-6-18(7-9-19)24-22(27)21-11-10-20(28-21)16-2-4-17(23)5-3-16/h2-11H,12-15H2,1H3,(H,24,27)
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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380295
PNG
(CHEMBL2017449)
Show SMILES Fc1cc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)ccc1N1CCNCC1
Show InChI InChI=1S/C21H19ClFN3O2/c22-15-3-1-14(2-4-15)19-7-8-20(28-19)21(27)25-16-5-6-18(17(23)13-16)26-11-9-24-10-12-26/h1-8,13,24H,9-12H2,(H,25,27)
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n/an/a 6.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380294
PNG
(CHEMBL2017448)
Show SMILES Clc1ccc(s1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C19H18ClN3O2S/c20-18-8-7-17(26-18)15-5-6-16(25-15)19(24)22-13-1-3-14(4-2-13)23-11-9-21-10-12-23/h1-8,21H,9-12H2,(H,22,24)
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n/an/a 6.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a 7.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human IRAK4


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380302
PNG
(CHEMBL2017456)
Show SMILES Clc1ccc(cc1)-c1cc(no1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C20H19ClN4O2/c21-15-3-1-14(2-4-15)19-13-18(24-27-19)20(26)23-16-5-7-17(8-6-16)25-11-9-22-10-12-25/h1-8,13,22H,9-12H2,(H,23,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380290
PNG
(CHEMBL2017444)
Show SMILES Clc1ccc(-c2ccc(o2)C(=O)Nc2ccc(cc2)N2CCNCC2)c(Cl)c1
Show InChI InChI=1S/C21H19Cl2N3O2/c22-14-1-6-17(18(23)13-14)19-7-8-20(28-19)21(27)25-15-2-4-16(5-3-15)26-11-9-24-10-12-26/h1-8,13,24H,9-12H2,(H,25,27)
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n/an/a 7.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380288
PNG
(CHEMBL2017442)
Show SMILES Clc1ccccc1-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)19-9-10-20(27-19)21(26)24-15-5-7-16(8-6-15)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380300
PNG
(CHEMBL2017454)
Show SMILES Clc1ccc(cc1)-c1ccc(s1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3OS/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a 9.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380301
PNG
(CHEMBL2017455)
Show SMILES Clc1ccc(cc1)-c1nc(cs1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C20H19ClN4OS/c21-15-3-1-14(2-4-15)20-24-18(13-27-20)19(26)23-16-5-7-17(8-6-16)25-11-9-22-10-12-25/h1-8,13,22H,9-12H2,(H,23,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380303
PNG
(CHEMBL2017457)
Show SMILES Clc1ccc(cc1)-c1cccc(n1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H21ClN4O/c23-17-6-4-16(5-7-17)20-2-1-3-21(26-20)22(28)25-18-8-10-19(11-9-18)27-14-12-24-13-15-27/h1-11,24H,12-15H2,(H,25,28)
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n/an/a 1.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380299
PNG
(CHEMBL2017453)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1=O
Show InChI InChI=1S/C21H18ClN3O3/c22-15-3-1-14(2-4-15)18-9-10-19(28-18)21(27)24-16-5-7-17(8-6-16)25-12-11-23-13-20(25)26/h1-10,23H,11-13H2,(H,24,27)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50362106
PNG
(CHEMBL1938681)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccccn1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes co-incubated with tolbutamide


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50362106
PNG
(CHEMBL1938681)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccccn1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes co-incubated with dextromethorphan


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50362106
PNG
(CHEMBL1938681)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccccn1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes co-incubated with testosterone


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380289
PNG
(CHEMBL2017443)
Show SMILES Clc1cccc(c1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-2-15(14-16)19-8-9-20(27-19)21(26)24-17-4-6-18(7-5-17)25-12-10-23-11-13-25/h1-9,14,23H,10-13H2,(H,24,26)
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TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50362106
PNG
(CHEMBL1938681)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccccn1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 30 mins prior to substrate addition


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50362106
PNG
(CHEMBL1938681)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccccn1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes co-incubated with testosterone


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380296
PNG
(CHEMBL2017450)
Show SMILES FC(F)(F)c1cc(ccc1NC(=O)c1ccc(o1)-c1ccc(Cl)cc1)N1CCNCC1
Show InChI InChI=1S/C22H19ClF3N3O2/c23-15-3-1-14(2-4-15)19-7-8-20(31-19)21(30)28-18-6-5-16(13-17(18)22(24,25)26)29-11-9-27-10-12-29/h1-8,13,27H,9-12H2,(H,28,30)
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380292
PNG
(CHEMBL2017446)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H20F3N3O2/c23-22(24,25)16-3-1-15(2-4-16)19-9-10-20(30-19)21(29)27-17-5-7-18(8-6-17)28-13-11-26-12-14-28/h1-10,26H,11-14H2,(H,27,29)
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50362106
PNG
(CHEMBL1938681)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)N(Cc1ccccn1)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C27H25ClN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 30 mins prior to substrate addition


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380311
PNG
(CHEMBL2017451)
Show SMILES OC1CCN(CC1)c1ccc(NC(=O)c2ccc(o2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C22H21ClN2O3/c23-16-3-1-15(2-4-16)20-9-10-21(28-20)22(27)24-17-5-7-18(8-6-17)25-13-11-19(26)12-14-25/h1-10,19,26H,11-14H2,(H,24,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50380293
PNG
(CHEMBL2017447)
Show SMILES COc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C22H23N3O3/c1-27-19-8-2-16(3-9-19)20-10-11-21(28-20)22(26)24-17-4-6-18(7-5-17)25-14-12-23-13-15-25/h2-11,23H,12-15H2,1H3,(H,24,26)
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MK2 using Acam peptide as substrate incubated for 30 mins prior to substrate addition measured after 10 mins using 100 uM ATP by DELFIA...


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human CHK1


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human MET


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase MST2


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human MST2


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human TSSK2


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50362169
PNG
(CHEMBL1938680)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Nc1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C21H20ClN3O2/c22-16-3-1-15(2-4-16)19-9-10-20(27-19)21(26)24-17-5-7-18(8-6-17)25-13-11-23-12-14-25/h1-10,23H,11-14H2,(H,24,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human ROCK2


ACS Med Chem Lett 2: 632-637 (2011)


Article DOI: 10.1021/ml200113y
BindingDB Entry DOI: 10.7270/Q2J967CS
More data for this
Ligand-Target Pair
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