Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase 1' and Ligand = 'BDBM35665'
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35665(erk000617 | pyrimidylpyrrole, 11m)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1OC
Show InChI InChI=1S/C26H26ClN5O4/c1-15-12-29-26(31-19-8-5-9-22(35-2)24(19)36-3)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-6-4-7-18(27)10-16/h4-13,21,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t21-/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

LigandPNGBDBM35665(erk000617 | pyrimidylpyrrole, 11m)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1OC
Show InChI InChI=1S/C26H26ClN5O4/c1-15-12-29-26(31-19-8-5-9-22(35-2)24(19)36-3)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-6-4-7-18(27)10-16/h4-13,21,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t21-/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

LigandPNGBDBM35665(erk000617 | pyrimidylpyrrole, 11m)
Show SMILES COc1cccc(Nc2ncc(C)c(n2)-c2c[nH]c(c2)C(=O)N[C@H](CO)c2cccc(Cl)c2)c1OC
Show InChI InChI=1S/C26H26ClN5O4/c1-15-12-29-26(31-19-8-5-9-22(35-2)24(19)36-3)32-23(15)17-11-20(28-13-17)25(34)30-21(14-33)16-6-4-7-18(27)10-16/h4-13,21,28,33H,14H2,1-3H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
Affinity DataKi:  3nMAssay Description:Assay 1 ...More data for this Ligand-Target Pair
In DepthDetails PubMed