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Compile Data Set for Download or QSAR

Found 16 hits of kon data for polymerid = 3881,4403,4996,50000451,50001918,5439,6345,6355,3881,4403,4996,50000451,50001918,5439   
Target
(Institution)
LigandTarget
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
MAP kinase p38


(Homo sapiens (human))
BDBM50132412
PNG
(1-[5-tert-Butyl-2-(3-dimethylaminomethyl-phenyl)-2...)
Show SMILES CN(C)Cc1cccc(c1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C33H42N6O3/c1-33(2,3)30-22-31(39(36-30)25-10-8-9-24(21-25)23-37(4)5)35-32(40)34-28-13-14-29(27-12-7-6-11-26(27)28)42-20-17-38-15-18-41-19-16-38/h6-14,21-22H,15-20,23H2,1-5H3,(H2,34,35,40)
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PubMed
n/an/an/an/an/a 0.0000260 1.60E+3n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM50132416
PNG
(1-[5-tert-Butyl-2-(3-dimethylaminomethyl-4-methyl-...)
Show SMILES CN(C)Cc1cc(ccc1C)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C34H44N6O3/c1-24-11-12-26(21-25(24)23-38(5)6)40-32(22-31(37-40)34(2,3)4)36-33(41)35-29-13-14-30(28-10-8-7-9-27(28)29)43-20-17-39-15-18-42-19-16-39/h7-14,21-22H,15-20,23H2,1-6H3,(H2,35,36,41)
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PubMed
n/an/an/an/an/a 0.0000380 7.90E+3n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM50132413
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[3-me...)
Show SMILES COc1cc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)c2ccccc2c1OCCN1CCOCC1
Show InChI InChI=1S/C32H39N5O4/c1-22-10-12-23(13-11-22)37-29(21-28(35-37)32(2,3)4)34-31(38)33-26-20-27(39-5)30(25-9-7-6-8-24(25)26)41-19-16-36-14-17-40-18-15-36/h6-13,20-21H,14-19H2,1-5H3,(H2,33,34,38)
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PubMed
n/an/an/an/an/a 0.000150 1.07E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM50115209
PNG
(1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)cc1)C(C)(C)C
Show InChI InChI=1S/C27H35N5O3/c1-20-5-9-22(10-6-20)32-25(19-24(30-32)27(2,3)4)29-26(33)28-21-7-11-23(12-8-21)35-18-15-31-13-16-34-17-14-31/h5-12,19H,13-18H2,1-4H3,(H2,28,29,33)
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PDB
PubMed
n/an/an/an/an/a 0.00390 1.30E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Homo sapiens (human))
BDBM50132415
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(CCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H39N5O2/c1-23-11-14-25(15-12-23)37-30(22-29(35-37)32(2,3)4)34-31(38)33-28-16-13-24(26-9-5-6-10-27(26)28)8-7-17-36-18-20-39-21-19-36/h5-6,9-16,22H,7-8,17-21H2,1-4H3,(H2,33,34,38)
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PubMed
n/an/an/an/an/a 0.0000230 1.87E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM14844
PNG
(1-[5-tert-Butyl-2-(6-methyl-pyridin-3-yl)-2H-pyraz...)
Show SMILES Cc1ccc(cn1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C30H36N6O3/c1-21-9-10-22(20-31-21)36-28(19-27(34-36)30(2,3)4)33-29(37)32-25-11-12-26(24-8-6-5-7-23(24)25)39-18-15-35-13-16-38-17-14-35/h5-12,19-20H,13-18H2,1-4H3,(H2,32,33,37)
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PubMed
n/an/an/an/an/a 0.0000230 2.15E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM50132411
PNG
(5-(3-tert-Butyl-5-{3-[4-(2-morpholin-4-yl-ethoxy)-...)
Show SMILES Cc1ccc(cc1C(O)=O)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C32H37N5O5/c1-21-9-10-22(19-25(21)30(38)39)37-29(20-28(35-37)32(2,3)4)34-31(40)33-26-11-12-27(24-8-6-5-7-23(24)26)42-18-15-36-13-16-41-17-14-36/h5-12,19-20H,13-18H2,1-4H3,(H,38,39)(H2,33,34,40)
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PubMed
n/an/an/an/an/a 0.0000620 2.52E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM14834
PNG
(1-[5-(2-Hydroxy-1,1-dimethylethyl)-2-p-tolyl-2H-py...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)CO
Show InChI InChI=1S/C31H37N5O4/c1-22-8-10-23(11-9-22)36-29(20-28(34-36)31(2,3)21-37)33-30(38)32-26-12-13-27(25-7-5-4-6-24(25)26)40-19-16-35-14-17-39-18-15-35/h4-13,20,37H,14-19,21H2,1-3H3,(H2,32,33,38)
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PubMed
n/an/an/an/an/a 0.000400 2.54E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM50132414
PNG
(1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-(3-me...)
Show SMILES COc1cc(NC(=O)Nc2cc(nn2-c2ccc(C)cc2)C(C)(C)C)c2ccccc2c1
Show InChI InChI=1S/C26H28N4O2/c1-17-10-12-19(13-11-17)30-24(16-23(29-30)26(2,3)4)28-25(31)27-22-15-20(32-5)14-18-8-6-7-9-21(18)22/h6-16H,1-5H3,(H2,27,28,31)
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PubMed
n/an/an/an/an/a 0.000340 3.61E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM14838
PNG
(1-(5-iso-Propyl-2-phenyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C29H33N5O3/c1-21(2)26-20-28(34(32-26)22-8-4-3-5-9-22)31-29(35)30-25-12-13-27(24-11-7-6-10-23(24)25)37-19-16-33-14-17-36-18-15-33/h3-13,20-21H,14-19H2,1-2H3,(H2,30,31,35)
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PubMed
n/an/an/an/an/a 0.000380 6.48E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM14836
PNG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C21H24N4O/c1-15-10-12-17(13-11-15)25-19(14-18(24-25)21(2,3)4)23-20(26)22-16-8-6-5-7-9-16/h5-14H,1-4H3,(H2,22,23,26)
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PubMed
n/an/an/an/an/a 0.00160 7.33E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
MAP kinase p38


(Homo sapiens (human))
BDBM13533
PNG
(1-[2-(4-methylphenyl)-5-tert-butyl-pyrazol-3-yl]-3...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
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PubMed
n/an/an/an/an/a 0.00000800 8.49E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Homo sapiens (human))
BDBM14837
PNG
(3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl...)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C25H26N4O/c1-17-12-14-19(15-13-17)29-23(16-22(28-29)25(2,3)4)27-24(30)26-21-11-7-9-18-8-5-6-10-20(18)21/h5-16H,1-4H3,(H2,26,27,30)
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PubMed
n/an/an/an/an/a 0.000120 1.13E+5n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM14831
PNG
(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
Show SMILES Cn1nc(cc1NC(=O)Nc1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21)
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PubMed
n/an/an/an/an/a 0.140 1.18E+5n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MAP kinase p38


(Homo sapiens (human))
BDBM14835
PNG
(1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES Cn1nc(cc1NC(=O)Nc1ccc(OCCN2CCOCC2)c2ccccc12)C(C)(C)C
Show InChI InChI=1S/C25H33N5O3/c1-25(2,3)22-17-23(29(4)28-22)27-24(31)26-20-9-10-21(19-8-6-5-7-18(19)20)33-16-13-30-11-14-32-15-12-30/h5-10,17H,11-16H2,1-4H3,(H2,26,27,31)
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PubMed
n/an/an/an/an/a 0.00330 1.45E+5n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (human))
BDBM14839
PNG
(1-(5-tert-Butyl-2-phenyl-2H-pyrazol-3-yl)-3-[4-(2-...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)n(n1)-c1ccccc1
Show InChI InChI=1S/C30H35N5O3/c1-30(2,3)27-21-28(35(33-27)22-9-5-4-6-10-22)32-29(36)31-25-13-14-26(24-12-8-7-11-23(24)25)38-20-17-34-15-18-37-19-16-34/h4-14,21H,15-20H2,1-3H3,(H2,31,32,36)
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PubMed
n/an/an/an/an/a 0.0000150 1.54E+5n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity for Mitogen-activated protein kinase p38 alpha


Bioorg Med Chem Lett 13: 3101-4 (2003)

More data for this
Ligand-Target Pair