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PDB code 1KV1

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 7 hits 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 14

  (360/360 = 100%)
(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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n/an/a 1.68E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Displacemnt of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureid...


J Med Chem 53: 357-67 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14

  (360/360 = 100%)
(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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n/an/a 2.10E+4n/an/an/an/an/an/a



Chemical Genomics Centre of the Max Planck Society

Curated by ChEMBL


Assay Description
Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells by HTRF assay


J Med Chem 53: 357-67 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14

  (360/360 = 100%)
(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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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


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

  (360/360 = 100%)
(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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n/an/an/an/an/an/a 1.07E+4n/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14

  (360/360 = 100%)
(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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n/an/an/a 1.16E+3n/an/an/a7.023



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...


Nat Struct Biol 9: 268-72 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14

  (360/360 = 100%)
(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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n/an/an/a 1.16E+3n/an/an/an/an/a



Novartis Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


Nat Chem Biol 2: 358-64 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14

  (360/360 = 100%)
(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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n/an/an/a 1.16E+3n/an/an/a7.023



Boehringer Ingelheim Pharmaceuticals Inc.



Assay Description
The exchange curve assays were run as two half-reactions using an SLM Aminco Bowman Series 2 model SQ-340 fluorescence detector. In the first half re...


J Med Chem 46: 4669-75 (2003)

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

Identical Ligands in BindingDB

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM14831
JPEG
(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
MAP Kinase p38 alpha

(Homo sapiens (human))
DrugBank
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n/an/a-23.45.94725



Boehringer Ingelheim Pharmaceuticals Inc.





J Med Chem 46: 4669-75 (2003)


Similar Ligands in BindingDB*

Found 1 hit Isothermal Titration Calorimetry Data
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM14831
JPEG
(3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-(4-chl...)
MAP Kinase p38 alpha

(Homo sapiens (human))
DrugBank
MMDB
PC cid
PC sid
PDB
GoogleScholar
PDB
n/an/a-23.45.94725



Boehringer Ingelheim Pharmaceuticals Inc.





J Med Chem 46: 4669-75 (2003)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output