BDBM35661 erk000595::pyrimidylpyrrole, 11i

SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1

InChI Key InChIKey=GNNGWQSTNJCADU-RUZDIDTESA-N

Data  6 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 35661   

TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
D3R

LigandPNGBDBM35661(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
Affinity DataKi:  12.9nMAssay Description:Photometric_Method2More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
D3R

LigandPNGBDBM35661(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
Affinity DataKi:  13nM ΔG°:  -10.9kcal/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))
D3R

LigandPNGBDBM35661(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
Affinity DataKi:  13nMAssay Description:Assay 1 ...More data for this Ligand-Target Pair
In DepthDetails PubMed
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35661(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
Affinity DataKi:  250nMAssay 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
TargetAurora kinase A(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35661(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
Affinity DataKi:  280nMAssay 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
TargetGlycogen synthase kinase-3 beta(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35661(erk000595 | pyrimidylpyrrole, 11i)
Show SMILES Cc1cnc(Nc2cccc3CCCCc23)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1cccc(Cl)c1
Show InChI InChI=1S/C28H28ClN5O2/c1-17-14-31-28(33-23-11-5-7-18-6-2-3-10-22(18)23)34-26(17)20-13-24(30-15-20)27(36)32-25(16-35)19-8-4-9-21(29)12-19/h4-5,7-9,11-15,25,30,35H,2-3,6,10,16H2,1H3,(H,32,36)(H,31,33,34)/t25-/m1/s1
Affinity DataKi:  667nMAssay 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