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Compile Data Set for Download or QSAR

Found 3943 hits with Last Name = 'tasker' and Initial = 'a'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50051007
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbam...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/t23-,27-,28+/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050976
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1CC(C(C1c1ccc(OC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)
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0.0690n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50146490
PNG
(3-(S)-Benzo[1,3]dioxol-5-yl-3-({(R)-5-oxo-1-[3-(1,...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@H]1CN(C(=O)C1)c1cccc(NC2=NCCCN2)c1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C25H27N5O6/c31-22-10-16(13-30(22)18-4-1-3-17(11-18)28-25-26-7-2-8-27-25)24(34)29-19(12-23(32)33)15-5-6-20-21(9-15)36-14-35-20/h1,3-6,9,11,16,19H,2,7-8,10,12-14H2,(H,29,34)(H,32,33)(H2,26,27,28)/t16-,19+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin).


Bioorg Med Chem Lett 14: 2905-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.033
BindingDB Entry DOI: 10.7270/Q2416WJD
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50050964
PNG
(4-[1-Benzo[1,3]dioxol-5-yl-2-(4-isopropyl-benzenes...)
Show SMILES CCCc1cc(ccc1OC(C(=O)NS(=O)(=O)c1ccc(cc1)C(C)C)c1ccc2OCOc2c1)C(O)=O
Show InChI InChI=1S/C28H29NO8S/c1-4-5-19-14-21(28(31)32)9-12-23(19)37-26(20-8-13-24-25(15-20)36-16-35-24)27(30)29-38(33,34)22-10-6-18(7-11-22)17(2)3/h6-15,17,26H,4-5,16H2,1-3H3,(H,29,30)(H,31,32)
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0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034267
PNG
(3-(benzo[d][1,3]dioxol-5-yl)-5-hydroxy-5-(4-methox...)
Show SMILES COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1 |c:14|
Show InChI InChI=1S/C28H26O9/c1-31-19-8-6-18(7-9-19)28(30)20(11-16-12-23(32-2)26(34-4)24(13-16)33-3)25(27(29)37-28)17-5-10-21-22(14-17)36-15-35-21/h5-10,12-14,30H,11,15H2,1-4H3
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0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253105
PNG
(6-Chloro-N-cyclopropyl-7-(1-((S)-3-methylmorpholin...)
Show SMILES CNc1noc2c(c(Cl)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C21H20ClN5O2/c1-12-11-28-8-7-27(12)21-15-4-3-13(9-14(15)10-24-25-21)18-17(22)6-5-16-19(18)29-26-20(16)23-2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)/t12-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253148
PNG
(CHEMBL522689 | N-(S)-sec-Butyl-6-(6-methyl-3-(meth...)
Show SMILES CC[C@H](C)Nc1nncc2cc(ccc12)-c1c(C)ccc2c(NC)noc12 |r|
Show InChI InChI=1S/C21H23N5O/c1-5-13(3)24-21-16-9-7-14(10-15(16)11-23-25-21)18-12(2)6-8-17-19(18)27-26-20(17)22-4/h6-11,13H,5H2,1-4H3,(H,22,26)(H,24,25)/t13-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252776
PNG
(CHEMBL495493 | N-Ethyl-6-methyl-7-(1-((S)-3-methyl...)
Show SMILES CCNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C23H25N5O2/c1-4-24-22-19-7-5-14(2)20(21(19)30-27-22)16-6-8-18-17(11-16)12-25-26-23(18)28-9-10-29-13-15(28)3/h5-8,11-12,15H,4,9-10,13H2,1-3H3,(H,24,27)/t15-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253150
PNG
(CHEMBL493496 | N,6-Dimethyl-7-(1-((R)-3-methylmorp...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@H]1C |r|
Show InChI InChI=1S/C22H23N5O2/c1-13-4-6-18-20(29-26-21(18)23-3)19(13)15-5-7-17-16(10-15)11-24-25-22(17)27-8-9-28-12-14(27)2/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,23,26)/t14-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253102
PNG
(6-Methyl-7-(1-((S)-3-methylmorpholino)phthalazin-6...)
Show SMILES C[C@H]1COCCN1c1nncc2cc(ccc12)-c1c(C)ccc2c(N)noc12 |r|
Show InChI InChI=1S/C21H21N5O2/c1-12-3-5-17-19(28-25-20(17)22)18(12)14-4-6-16-15(9-14)10-23-24-21(16)26-7-8-27-11-13(26)2/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,22,25)/t13-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253103
PNG
(7-(1-Isopropoxyphthalazin-6-yl)-N,6-dimethylbenzo[...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(OC(C)C)nncc2c1
Show InChI InChI=1S/C20H20N4O2/c1-11(2)25-20-15-8-6-13(9-14(15)10-22-23-20)17-12(3)5-7-16-18(17)26-24-19(16)21-4/h5-11H,1-4H3,(H,21,24)
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252735
PNG
(CHEMBL495084 | N-Cyclopropyl-6-methyl-7-(1-o-tolyl...)
Show SMILES Cc1ccccc1-c1nncc2cc(ccc12)-c1c(C)ccc2c(NC3CC3)noc12
Show InChI InChI=1S/C26H22N4O/c1-15-5-3-4-6-20(15)24-21-12-8-17(13-18(21)14-27-29-24)23-16(2)7-11-22-25(23)31-30-26(22)28-19-9-10-19/h3-8,11-14,19H,9-10H2,1-2H3,(H,28,30)
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253149
PNG
(6-Chloro-N-isopropyl-7-(1-((S)-3-methylmorpholino)...)
Show SMILES CC(C)Nc1noc2c(c(Cl)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C23H24ClN5O2/c1-13(2)26-22-18-6-7-19(24)20(21(18)31-28-22)15-4-5-17-16(10-15)11-25-27-23(17)29-8-9-30-12-14(29)3/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,26,28)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252777
PNG
(CHEMBL523374 | N,6-Dimethyl-7-(1-((S)-3-methylmorp...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C22H23N5O2/c1-13-4-6-18-20(29-26-21(18)23-3)19(13)15-5-7-17-16(10-15)11-24-25-22(17)27-8-9-28-12-14(27)2/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,23,26)/t14-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50041617
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-(2-carboxymet...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCC(O)=O)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
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0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human Endothelin A receptor in chinese hamster ovary cells


J Med Chem 39: 1039-48 (1996)


Article DOI: 10.1021/jm9505369
BindingDB Entry DOI: 10.7270/Q29G5KWT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253147
PNG
(CHEMBL494305 | N-Isopropyl-6-(6-methyl-3-(methylam...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(NC(C)C)nncc2c1
Show InChI InChI=1S/C20H21N5O/c1-11(2)23-20-15-8-6-13(9-14(15)10-22-24-20)17-12(3)5-7-16-18(17)26-25-19(16)21-4/h5-11H,1-4H3,(H,21,25)(H,23,24)
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0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50146492
PNG
(3-Benzo[1,3]dioxol-5-yl-3-({1-[2-fluoro-5-(1,4,5,6...)
Show SMILES OC(=O)CC(NC(=O)C1CN(C(=O)C1)c1cc(NC2=NCCCN2)ccc1F)c1ccc2OCOc2c1 |t:19|
Show InChI InChI=1S/C25H26FN5O6/c26-17-4-3-16(29-25-27-6-1-7-28-25)10-19(17)31-12-15(9-22(31)32)24(35)30-18(11-23(33)34)14-2-5-20-21(8-14)37-13-36-20/h2-5,8,10,15,18H,1,6-7,9,11-13H2,(H,30,35)(H,33,34)(H2,27,28,29)
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0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin).


Bioorg Med Chem Lett 14: 2905-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.033
BindingDB Entry DOI: 10.7270/Q2416WJD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252775
PNG
(6-(3-(cyclopropylamino)-6-methylbenzo[d]isoxazol-7...)
Show SMILES CC(C)Nc1nncc2cc(ccc12)-c1c(C)ccc2c(NC3CC3)noc12
Show InChI InChI=1S/C22H23N5O/c1-12(2)24-21-17-9-5-14(10-15(17)11-23-26-21)19-13(3)4-8-18-20(19)28-27-22(18)25-16-6-7-16/h4-5,8-12,16H,6-7H2,1-3H3,(H,24,26)(H,25,27)
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0.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314782
PNG
(CHEMBL1089866 | N-Cyclopropyl-3-(1-(2,4-difluoroph...)
Show SMILES CCn1c2n(ncc2cc(-c2cc(ccc2C)C(=O)NC2CC2)c1=O)-c1ccc(F)cc1F
Show InChI InChI=1S/C25H22F2N4O2/c1-3-30-24-16(13-28-31(24)22-9-6-17(26)12-21(22)27)11-20(25(30)33)19-10-15(5-4-14(19)2)23(32)29-18-7-8-18/h4-6,9-13,18H,3,7-8H2,1-2H3,(H,29,32)
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253104
PNG
(CHEMBL521860 | N-(6-Methyl-7-(1-((S)-3-methylmorph...)
Show SMILES C[C@H]1COCCN1c1nncc2cc(ccc12)-c1c(C)ccc2c(NC(C)=O)noc12 |r|
Show InChI InChI=1S/C23H23N5O3/c1-13-4-6-19-21(31-27-22(19)25-15(3)29)20(13)16-5-7-18-17(10-16)11-24-26-23(18)28-8-9-30-12-14(28)2/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,25,27,29)/t14-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50146497
PNG
(3-Benzo[1,3]dioxol-5-yl-3-({5-oxo-1-[3-(1,4,5,6-te...)
Show SMILES OC(=O)CC(NC(=O)C1CN(C(=O)C1)c1cccc(NC2=NCCCN2)c1)c1ccc2OCOc2c1 |t:21|
Show InChI InChI=1S/C25H27N5O6/c31-22-10-16(13-30(22)18-4-1-3-17(11-18)28-25-26-7-2-8-27-25)24(34)29-19(12-23(32)33)15-5-6-20-21(9-15)36-14-35-20/h1,3-6,9,11,16,19H,2,7-8,10,12-14H2,(H,29,34)(H,32,33)(H2,26,27,28)
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Affinity for alphaIIb-beta3 integrin


Bioorg Med Chem Lett 14: 2905-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.033
BindingDB Entry DOI: 10.7270/Q2416WJD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252736
PNG
(CHEMBL522877 | N-Cyclopropyl-6-methyl-7-(1-((S)-3-...)
Show SMILES C[C@H]1COCCN1c1nncc2cc(ccc12)-c1c(C)ccc2c(NC3CC3)noc12 |r|
Show InChI InChI=1S/C24H25N5O2/c1-14-3-7-20-22(31-28-23(20)26-18-5-6-18)21(14)16-4-8-19-17(11-16)12-25-27-24(19)29-9-10-30-13-15(29)2/h3-4,7-8,11-12,15,18H,5-6,9-10,13H2,1-2H3,(H,26,28)/t15-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314785
PNG
(CHEMBL1091929 | N-Cyclopropyl-3-(1-(2,6-difluoroph...)
Show SMILES Cc1c(F)cc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(=O)NC1CC1 |(1.2,-3.81,;-.13,-3.04,;-1.47,-3.81,;-1.46,-5.35,;-2.8,-3.04,;-2.8,-1.5,;-1.47,-.73,;-.14,-1.5,;1.2,-.73,;2.53,-1.49,;3.86,-.72,;5.33,-1.2,;6.23,.05,;5.3,1.31,;6.07,2.64,;7.56,2.72,;8.35,1.37,;8.33,4.06,;7.49,5.35,;5.95,5.35,;5.29,3.99,;3.7,4.17,;3.86,.82,;2.53,1.59,;2.53,3.13,;1.19,.81,;-.14,1.58,;-4.14,-.73,;-4.14,.81,;-5.47,-1.51,;-6.81,-.74,;-8.35,-.74,;-7.58,.6,)|
Show InChI InChI=1S/C24H19F3N4O2/c1-12-16(8-13(10-20(12)27)22(32)29-15-6-7-15)17-9-14-11-28-31(23(14)30(2)24(17)33)21-18(25)4-3-5-19(21)26/h3-5,8-11,15H,6-7H2,1-2H3,(H,29,32)
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0.800n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252774
PNG
(1-((S)-4-(6-(3-(Cyclopropylamino)-6-methylbenzo[d]...)
Show SMILES C[C@H]1CN(CCN1c1nncc2cc(ccc12)-c1c(C)ccc2c(NC3CC3)noc12)C(C)=O |r|
Show InChI InChI=1S/C26H28N6O2/c1-15-4-8-22-24(34-30-25(22)28-20-6-7-20)23(15)18-5-9-21-19(12-18)13-27-29-26(21)32-11-10-31(17(3)33)14-16(32)2/h4-5,8-9,12-13,16,20H,6-7,10-11,14H2,1-3H3,(H,28,30)/t16-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314778
PNG
(3-(1-(2-Chlorophenyl)-7-methyl-6-oxo-6,7-dihydro-1...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3ccccc3Cl)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H21ClN4O2/c1-14-7-8-15(22(30)27-17-9-10-17)11-18(14)19-12-16-13-26-29(23(16)28(2)24(19)31)21-6-4-3-5-20(21)25/h3-8,11-13,17H,9-10H2,1-2H3,(H,27,30)
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0.900n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50396820
PNG
(CHEMBL2170088 | US8772480, 272)
Show SMILES COc1ncc(Nc2ncc(cc2-c2nc(C)nc(N)n2)[C@@H](C)N2CCN(C[C@@H]2C)S(C)(=O)=O)cc1F |r|
Show InChI InChI=1S/C23H30FN9O3S/c1-13-12-32(37(5,34)35)6-7-33(13)14(2)16-8-18(21-28-15(3)29-23(25)31-21)20(26-10-16)30-17-9-19(24)22(36-4)27-11-17/h8-11,13-14H,6-7,12H2,1-5H3,(H,26,30)(H2,25,28,29,31)/t13-,14+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisp...


J Med Chem 55: 7796-816 (2012)


Article DOI: 10.1021/jm300846z
BindingDB Entry DOI: 10.7270/Q2028SPT
More data for this
Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform


(Homo sapiens (Human))
BDBM50396808
PNG
(CHEMBL2170081 | US8772480, 148)
Show SMILES COc1ncc(Nc2ncc(cc2-c2nc(C)nc(N)n2)[C@@H](C)N2CCN(CC2)S(C)(=O)=O)cc1F |r|
Show InChI InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged PI3K p110gamma expressed in baculovirus infected Hi5 cells using ATP as substrate after 20 mins by spec...


J Med Chem 55: 7796-816 (2012)


Article DOI: 10.1021/jm300846z
BindingDB Entry DOI: 10.7270/Q2028SPT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314788
PNG
(3-(1-(2,6-Difluorophenyl)-7-methyl-6-oxo-6,7-dihyd...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(=O)Nc1ccon1 |(1.64,-4.57,;.31,-3.8,;-1.02,-4.57,;-2.36,-3.8,;-2.36,-2.26,;-1.02,-1.49,;.31,-2.26,;1.64,-1.49,;2.98,-2.26,;4.31,-1.49,;5.78,-1.97,;6.68,-.72,;5.75,.53,;6.52,1.87,;8.01,1.95,;8.8,.59,;8.78,3.28,;7.94,4.57,;6.41,4.57,;5.74,3.22,;4.16,3.4,;4.31,.05,;2.98,.82,;2.98,2.36,;1.64,.05,;.31,.82,;-3.69,-1.49,;-3.69,.05,;-5.02,-2.26,;-6.36,-1.49,;-7.77,-2.12,;-8.8,-.98,;-8.03,.36,;-6.52,.04,)|
Show InChI InChI=1S/C24H17F2N5O3/c1-13-6-7-14(22(32)28-20-8-9-34-29-20)10-16(13)17-11-15-12-27-31(23(15)30(2)24(17)33)21-18(25)4-3-5-19(21)26/h3-12H,1-2H3,(H,28,29,32)
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137398
PNG
(((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperi...)
Show SMILES Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CNc2ccc(cc2)N2CCCCC2)cc1
Show InChI InChI=1S/C38H44N4O4/c43-35-22-15-30(16-23-35)26-36(41-38(45)46-28-31-12-6-2-7-13-31)37(44)40-33(17-14-29-10-4-1-5-11-29)27-39-32-18-20-34(21-19-32)42-24-8-3-9-25-42/h1-2,4-7,10-13,15-16,18-23,33,36,39,43H,3,8-9,14,17,24-28H2,(H,40,44)(H,41,45)/t33-,36+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50396809
PNG
(CHEMBL2170099 | US8772480, 147)
Show SMILES COc1ncc(Nc2ncc(cc2-c2nc(C)nc(N)n2)[C@H](C)N2CCN(CC2)S(C)(=O)=O)cc1F |r|
Show InChI InChI=1S/C22H28FN9O3S/c1-13(31-5-7-32(8-6-31)36(4,33)34)15-9-17(20-27-14(2)28-22(24)30-20)19(25-11-15)29-16-10-18(23)21(35-3)26-12-16/h9-13H,5-8H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisp...


J Med Chem 55: 7796-816 (2012)


Article DOI: 10.1021/jm300846z
BindingDB Entry DOI: 10.7270/Q2028SPT
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137394
PNG
(((R)-2-(3H-Indol-3-yl)-1-{3-phenyl-1-[(4-piperidin...)
Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C40H45N5O3/c46-39(38(26-32-27-42-37-17-9-8-16-36(32)37)44-40(47)48-29-31-14-6-2-7-15-31)43-34(19-18-30-12-4-1-5-13-30)28-41-33-20-22-35(23-21-33)45-24-10-3-11-25-45/h1-2,4-9,12-17,20-23,27,34,38,41-42H,3,10-11,18-19,24-26,28-29H2,(H,43,46)(H,44,47)/t34-,38+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137400
PNG
(((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C38H44N4O3/c43-37(36(27-31-15-7-2-8-16-31)41-38(44)45-29-32-17-9-3-10-18-32)40-34(20-19-30-13-5-1-6-14-30)28-39-33-21-23-35(24-22-33)42-25-11-4-12-26-42/h1-3,5-10,13-18,21-24,34,36,39H,4,11-12,19-20,25-29H2,(H,40,43)(H,41,44)/t34-,36+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137388
PNG
(((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50396807
PNG
(CHEMBL2170082 | US8772480, 316)
Show SMILES COc1ncc(Nc2ncc(CN3CCN(C[C@H]3C)S(C)(=O)=O)cc2-c2nc(C)nc(N)n2)cc1F |r|
Show InChI InChI=1S/C22H28FN9O3S/c1-13-11-32(36(4,33)34)6-5-31(13)12-15-7-17(20-27-14(2)28-22(24)30-20)19(25-9-15)29-16-8-18(23)21(35-3)26-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisp...


J Med Chem 55: 7796-816 (2012)


Article DOI: 10.1021/jm300846z
BindingDB Entry DOI: 10.7270/Q2028SPT
More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (Human))
BDBM50396806
PNG
(CHEMBL2170083 | US8772480, 270)
Show SMILES COc1ncc(Nc2ncc(CN3CCN(C[C@@H]3C)S(C)(=O)=O)cc2-c2nc(C)nc(N)n2)cc1F |r|
Show InChI InChI=1S/C22H28FN9O3S/c1-13-11-32(36(4,33)34)6-5-31(13)12-15-7-17(20-27-14(2)28-22(24)30-20)19(25-9-15)29-16-8-18(23)21(35-3)26-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisp...


J Med Chem 55: 7796-816 (2012)


Article DOI: 10.1021/jm300846z
BindingDB Entry DOI: 10.7270/Q2028SPT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314784
PNG
(4-Chloro-N-cyclopropyl-3-(1-(2,6-difluorophenyl)-7...)
Show SMILES Cn1c2n(ncc2cc(-c2cc(ccc2Cl)C(=O)NC2CC2)c1=O)-c1c(F)cccc1F |(2.55,2.36,;2.53,.82,;3.86,.04,;5.31,.52,;6.22,-.75,;5.31,-1.98,;3.85,-1.5,;2.51,-2.26,;1.18,-1.48,;-.16,-2.23,;-1.49,-1.45,;-2.83,-2.21,;-2.84,-3.75,;-1.51,-4.53,;-.17,-3.77,;1.16,-4.56,;-4.15,-1.43,;-4.14,.11,;-5.49,-2.19,;-6.82,-1.41,;-8.36,-1.4,;-7.58,-.07,;1.19,.06,;-.13,.85,;6.09,1.85,;7.58,1.92,;8.35,.56,;8.36,3.24,;7.53,4.54,;5.99,4.56,;5.32,3.21,;3.73,3.4,)|
Show InChI InChI=1S/C23H17ClF2N4O2/c1-29-22-13(11-27-30(22)20-18(25)3-2-4-19(20)26)10-16(23(29)32)15-9-12(5-8-17(15)24)21(31)28-14-6-7-14/h2-5,8-11,14H,6-7H2,1H3,(H,28,31)
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50253101
PNG
(7-(1-Isopropylphthalazin-6-yl)-N,6-dimethylbenzo[d...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)C(C)C
Show InChI InChI=1S/C20H20N4O/c1-11(2)18-15-8-6-13(9-14(15)10-22-23-18)17-12(3)5-7-16-19(17)25-24-20(16)21-4/h5-11H,1-4H3,(H,21,24)
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1.10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137392
PNG
(CHEMBL99195 | [(S)-1-((S)-1-Formyl-3-methylsulfany...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C19H28N2O4S/c1-14(2)11-17(18(23)20-16(12-22)9-10-26-3)21-19(24)25-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
ITGAV/ITGB3


(Homo sapiens (Human))
BDBM50146493
PNG
(3-({5-Oxo-1-[3-(1,4,5,6-tetrahydro-pyrimidin-2-yla...)
Show SMILES OC(=O)CC(NC(=O)C1CN(C(=O)C1)c1cccc(NC2=NCCCN2)c1)c1cccnc1 |t:21|
Show InChI InChI=1S/C23H26N6O4/c30-20-10-16(22(33)28-19(12-21(31)32)15-4-2-7-24-13-15)14-29(20)18-6-1-5-17(11-18)27-23-25-8-3-9-26-23/h1-2,4-7,11,13,16,19H,3,8-10,12,14H2,(H,28,33)(H,31,32)(H2,25,26,27)
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1.40n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards vitronectin receptor (AlphaV-beta3 integrin).


Bioorg Med Chem Lett 14: 2905-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.033
BindingDB Entry DOI: 10.7270/Q2416WJD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314776
PNG
(CHEMBL1089865 | N-Cyclopropyl-3-(1-(2,6-difluoroph...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(=O)NC1CC1 |(1.2,-4.58,;-.13,-3.81,;-1.47,-4.58,;-2.8,-3.81,;-2.8,-2.27,;-1.47,-1.5,;-.14,-2.27,;1.2,-1.5,;2.53,-2.26,;3.86,-1.49,;5.33,-1.97,;6.23,-.72,;5.3,.54,;6.07,1.87,;7.56,1.95,;8.35,.6,;8.33,3.29,;7.49,4.58,;5.95,4.58,;5.29,3.22,;3.7,3.4,;3.86,.05,;2.53,.82,;2.53,2.36,;1.19,.04,;-.14,.81,;-4.14,-1.5,;-4.14,.04,;-5.47,-2.28,;-6.81,-1.51,;-8.35,-1.51,;-7.58,-.17,)|
Show InChI InChI=1S/C24H20F2N4O2/c1-13-6-7-14(22(31)28-16-8-9-16)10-17(13)18-11-15-12-27-30(23(15)29(2)24(18)32)21-19(25)4-3-5-20(21)26/h3-7,10-12,16H,8-9H2,1-2H3,(H,28,31)
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1.40n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314786
PNG
(3-(1-(2,6-Difluorophenyl)-7-methyl-6-oxo-6,7-dihyd...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(N)=O |(-.24,-4.57,;-1.57,-3.81,;-2.91,-4.58,;-4.24,-3.81,;-4.24,-2.27,;-2.91,-1.5,;-1.57,-2.27,;-.24,-1.49,;1.09,-2.26,;2.43,-1.49,;3.89,-1.97,;4.8,-.72,;3.87,.54,;4.64,1.87,;6.13,1.95,;6.91,.6,;6.9,3.28,;6.06,4.58,;4.52,4.58,;3.85,3.22,;2.27,3.4,;2.43,.05,;1.09,.82,;1.09,2.36,;-.24,.05,;-1.58,.81,;-5.58,-1.5,;-5.58,.04,;-6.91,-2.27,)|
Show InChI InChI=1S/C21H16F2N4O2/c1-11-6-7-12(19(24)28)8-14(11)15-9-13-10-25-27(20(13)26(2)21(15)29)18-16(22)4-3-5-17(18)23/h3-10H,1-2H3,(H2,24,28)
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1.5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314787
PNG
(3-(1-(2,6-Difluorophenyl)-7-methyl-6-oxo-6,7-dihyd...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O)C(=O)NC1(C)CC1 |(-1.2,4.58,;.14,3.81,;1.47,4.59,;2.81,3.82,;2.81,2.28,;1.48,1.51,;.14,2.27,;-1.19,1.5,;-2.52,2.27,;-3.85,1.49,;-5.32,1.96,;-6.22,.71,;-5.29,-.54,;-6.06,-1.88,;-7.55,-1.96,;-8.33,-.61,;-8.31,-3.3,;-7.47,-4.59,;-5.93,-4.58,;-5.27,-3.23,;-3.69,-3.4,;-3.85,-.05,;-2.51,-.81,;-2.51,-2.35,;-1.18,-.04,;.15,-.81,;4.15,1.52,;4.15,-.02,;5.48,2.29,;6.81,1.52,;6.82,.02,;7.8,2.71,;8.33,1.26,)|
Show InChI InChI=1S/C25H22F2N4O2/c1-14-7-8-15(22(32)29-25(2)9-10-25)11-17(14)18-12-16-13-28-31(23(16)30(3)24(18)33)21-19(26)5-4-6-20(21)27/h4-8,11-13H,9-10H2,1-3H3,(H,29,32)
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1.70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50252777
PNG
(CHEMBL523374 | N,6-Dimethyl-7-(1-((S)-3-methylmorp...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1ccc2c(nncc2c1)N1CCOC[C@@H]1C |r|
Show InChI InChI=1S/C22H23N5O2/c1-13-4-6-18-20(29-26-21(18)23-3)19(13)15-5-7-17-16(10-15)11-24-25-22(17)27-8-9-28-12-14(27)2/h4-7,10-11,14H,8-9,12H2,1-3H3,(H,23,26)/t14-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38beta-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314781
PNG
(CHEMBL1089534 | N-Cyclopropyl-3-(1-(2,5-difluoroph...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3cc(F)ccc3F)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C24H20F2N4O2/c1-13-3-4-14(22(31)28-17-6-7-17)9-18(13)19-10-15-12-27-30(23(15)29(2)24(19)32)21-11-16(25)5-8-20(21)26/h3-5,8-12,17H,6-7H2,1-2H3,(H,28,31)
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1.90n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314777
PNG
(CHEMBL1089122 | N-Cyclopropyl-4-methyl-3-(7-methyl...)
Show SMILES Cc1ccc(cc1-c1cc2cnn(-c3ccccc3C)c2n(C)c1=O)C(=O)NC1CC1
Show InChI InChI=1S/C25H24N4O2/c1-15-8-9-17(23(30)27-19-10-11-19)12-20(15)21-13-18-14-26-29(24(18)28(3)25(21)31)22-7-5-4-6-16(22)2/h4-9,12-14,19H,10-11H2,1-3H3,(H,27,30)
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1.90n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50314792
PNG
(1-(2,6-Difluorophenyl)-7-methyl-5-(6-methyl-3-(met...)
Show SMILES CNc1noc2c(c(C)ccc12)-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O |(-7.45,-.18,;-6.45,-1.35,;-4.93,-1.06,;-4.28,.33,;-2.75,.13,;-2.46,-1.38,;-1.15,-2.18,;-1.18,-3.72,;.13,-4.52,;-2.53,-4.46,;-3.85,-3.66,;-3.81,-2.12,;.2,-1.44,;1.52,-2.24,;2.87,-1.5,;4.32,-2.01,;5.26,-.78,;4.36,.5,;5.16,1.81,;6.65,1.86,;7.4,.49,;7.45,3.17,;6.64,4.48,;5.1,4.52,;4.41,3.18,;2.83,3.4,;2.91,.04,;1.59,.84,;1.62,2.38,;.24,.1,;-1.08,.9,)|
Show InChI InChI=1S/C22H17F2N5O2/c1-11-7-8-13-19(31-27-20(13)25-2)17(11)14-9-12-10-26-29(21(12)28(3)22(14)30)18-15(23)5-4-6-16(18)24/h4-10H,1-3H3,(H,25,27)
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay


J Med Chem 53: 2973-85 (2010)


Article DOI: 10.1021/jm100095x
BindingDB Entry DOI: 10.7270/Q2FX79MD
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50396821
PNG
(CHEMBL2170087 | US8772480, 361)
Show SMILES COc1ncc(Nc2ncc(cc2-c2nc(C)nc(N)n2)[C@H](C)N2CCN(C[C@H]2C)S(C)(=O)=O)cc1F |r|
Show InChI InChI=1S/C23H30FN9O3S/c1-13-12-32(37(5,34)35)6-7-33(13)14(2)16-8-18(21-28-15(3)29-23(25)31-21)20(26-10-16)30-17-9-19(24)22(36-4)27-11-17/h8-11,13-14H,6-7,12H2,1-5H3,(H,26,30)(H2,25,28,29,31)/t13-,14+/m1/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisp...


J Med Chem 55: 7796-816 (2012)


Article DOI: 10.1021/jm300846z
BindingDB Entry DOI: 10.7270/Q2028SPT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50252738
PNG
(6-Methyl-7-(1-((S)-3-methylmorpholino)phthalazin-6...)
Show SMILES C[C@H]1COCCN1c1nncc2cc(ccc12)-c1c(C)ccc2c(N)nsc12 |r|
Show InChI InChI=1S/C21H21N5OS/c1-12-3-5-17-19(28-25-20(17)22)18(12)14-4-6-16-15(9-14)10-23-24-21(16)26-7-8-27-11-13(26)2/h3-6,9-10,13H,7-8,11H2,1-2H3,(H2,22,25)/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged p38alphaMAPK-induced ATF2 phosphorylation


J Med Chem 51: 6280-92 (2008)


Article DOI: 10.1021/jm8005405
BindingDB Entry DOI: 10.7270/Q218369B
More data for this
Ligand-Target Pair
p110α/p85α


(Homo sapiens (Human))
BDBM50396806
PNG
(CHEMBL2170083 | US8772480, 270)
Show SMILES COc1ncc(Nc2ncc(CN3CCN(C[C@@H]3C)S(C)(=O)=O)cc2-c2nc(C)nc(N)n2)cc1F |r|
Show InChI InChI=1S/C22H28FN9O3S/c1-13-11-32(36(4,33)34)6-5-31(13)12-15-7-17(20-27-14(2)28-22(24)30-20)19(25-9-15)29-16-8-18(23)21(35-3)26-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal polyHis-tagged PI3K p110alpha/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisp...


J Med Chem 55: 7796-816 (2012)


Article DOI: 10.1021/jm300846z
BindingDB Entry DOI: 10.7270/Q2028SPT
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50222500
PNG
(CHEMBL250482 | N-(4-cyclohexylphenyl)-2-(pyridin-4...)
Show SMILES O=C(Nc1ccc(cc1)C1CCCCC1)c1cccnc1NCc1ccncc1
Show InChI InChI=1S/C24H26N4O/c29-24(28-21-10-8-20(9-11-21)19-5-2-1-3-6-19)22-7-4-14-26-23(22)27-17-18-12-15-25-16-13-18/h4,7-16,19H,1-3,5-6,17H2,(H,26,27)(H,28,29)
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2n/an/an/an/an/an/an/an/a



Amgen

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated-Kdr after 30 mins


Bioorg Med Chem Lett 17: 6003-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.077
BindingDB Entry DOI: 10.7270/Q27P8Z3N
More data for this
Ligand-Target Pair
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