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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase 1' and Ligand = 'BDBM35646'   
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 1


(Homo sapiens (Human))
BDBM35646
PNG
(erk000506 | pyrimidylpyrrole, 9e)
Show SMILES Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3N5O2/c1-15-12-30-24(32-19-10-6-5-9-18(19)25(26,27)28)33-22(15)17-11-20(29-13-17)23(35)31-21(14-34)16-7-3-2-4-8-16/h2-13,21,29,34H,14H2,1H3,(H,31,35)(H,30,32,33)/t21-/m1/s1
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4 -48.7n/an/an/an/an/a7.530



Vertex



Assay Description
A coupled spectrophotometric assay was used in which ADP generated by kinase was converted to ATP with the concomitant production of pyruvate from PE...


J Med Chem 52: 6362-8 (2009)


Article DOI: 10.1021/jm900630q
BindingDB Entry DOI: 10.7270/Q2D798SS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35646
PNG
(erk000506 | pyrimidylpyrrole, 9e)
Show SMILES Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3N5O2/c1-15-12-30-24(32-19-10-6-5-9-18(19)25(26,27)28)33-22(15)17-11-20(29-13-17)23(35)31-21(14-34)16-7-3-2-4-8-16/h2-13,21,29,34H,14H2,1H3,(H,31,35)(H,30,32,33)/t21-/m1/s1
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D3R
4n/an/an/an/an/an/an/an/a



D3R



Assay Description
Photometric_Method2


D3R 222: (2015)


BindingDB Entry DOI: 10.7270/Q2S46QSD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM35646
PNG
(erk000506 | pyrimidylpyrrole, 9e)
Show SMILES Cc1cnc(Nc2ccccc2C(F)(F)F)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1 |r|
Show InChI InChI=1S/C25H22F3N5O2/c1-15-12-30-24(32-19-10-6-5-9-18(19)25(26,27)28)33-22(15)17-11-20(29-13-17)23(35)31-21(14-34)16-7-3-2-4-8-16/h2-13,21,29,34H,14H2,1H3,(H,31,35)(H,30,32,33)/t21-/m1/s1
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Article
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4n/an/an/an/an/an/an/an/a



CSAR



Assay Description
Assay 1 ...


CSAR 1: (2012)


Article DOI: 10.1021/acs.biochem.6b00786
More data for this
Ligand-Target Pair