Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase 1' and Ligand = 'BDBM35644'
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35644(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
Affinity DataKi:  3nM ΔG°:  -49.5kJ/molepH: 7.5 T: 2°CAssay 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...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35644(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
Affinity DataKi:  3nMAssay Description:Photometric_Method2More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35644(erk000524 | pyrimidylpyrrole, 9c)
Show SMILES CCc1ccccc1Nc1ncc(C)c(n1)-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C26H27N5O2/c1-3-18-9-7-8-12-21(18)30-26-28-14-17(2)24(31-26)20-13-22(27-15-20)25(33)29-23(16-32)19-10-5-4-6-11-19/h4-15,23,27,32H,3,16H2,1-2H3,(H,29,33)(H,28,30,31)/t23-/m1/s1
Affinity DataKi:  3nMAssay Description:Assay 1 ...More data for this Ligand-Target Pair
In DepthDetails PubMed