BDBM35642 pyrimidylpyrrole, 9a

SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1

InChI Key InChIKey=AICUOEJPCSKION-OAQYLSRUSA-N

Data  4 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 35642   

TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35642(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
Affinity DataKi: <2nM ΔG°: <-12.1kcal/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
TargetGlycogen synthase kinase-3 beta(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35642(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
Affinity DataKi:  190nMAssay 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
TargetCyclin-A2/Cyclin-dependent kinase 2(Homo sapiens (Human))
Vertex Pharmaceuticals Inc

LigandPNGBDBM35642(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
Affinity DataKi:  240nMAssay 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

LigandPNGBDBM35642(pyrimidylpyrrole, 9a)
Show SMILES Cc1cnc(Nc2ccccc2Cl)nc1-c1c[nH]c(c1)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C24H22ClN5O2/c1-15-12-27-24(29-19-10-6-5-9-18(19)25)30-22(15)17-11-20(26-13-17)23(32)28-21(14-31)16-7-3-2-4-8-16/h2-13,21,26,31H,14H2,1H3,(H,28,32)(H,27,29,30)/t21-/m1/s1
Affinity DataKi:  1.55E+3nMAssay 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