Compile Data Set for Download or QSAR
Found 22 Enz. Inhib. hit(s) with all data for entry = 50002256
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456355(CHEMBL4207147 | US11001575, Example 554)
Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C28H30ClN5O4/c1-17(18-4-3-5-22(12-18)37-2)31-25(35)16-34-15-20-7-6-19(13-23(20)27(34)36)26-24(29)14-30-28(33-26)32-21-8-10-38-11-9-21/h3-7,12-14,17,21H,8-11,15-16H2,1-2H3,(H,31,35)(H,30,32,33)/t17-/m1/s1
Affinity DataIC50: 2.10nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1/3(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456348(CHEMBL4212211 | US11001575, Example 683)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
Affinity DataIC50: 2.30nMAssay Description:Inhibition of ERK1/2 phosphorylation in human A375 cells harboring BRAF V600E mutant after 4 hrs by ELISAMore data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456356(CHEMBL4209691 | US11001575, Example 674)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24-/m1/s1
Affinity DataIC50: 2.5nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456348(CHEMBL4212211 | US11001575, Example 683)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
Affinity DataIC50: 3nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1/3(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456348(CHEMBL4212211 | US11001575, Example 683)
Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1
Show InChI InChI=1S/C29H32ClN5O4/c1-17-4-3-5-19(12-17)25(16-36)33-27(37)18(2)35-15-21-7-6-20(13-23(21)28(35)38)26-24(30)14-31-29(34-26)32-22-8-10-39-11-9-22/h3-7,12-14,18,22,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t18-,25-/m1/s1
Affinity DataIC50: 3.5nMAssay Description:Inhibition of ERK1/2 in human A375 cells harboring BRAF V600E mutant assessed as suppression of RSK phosphorylation after 4 hrs by MSD assayMore data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456353(CHEMBL4210682 | US11001575, Example 2)
Show SMILES CN(C(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(C)(C)C
Show InChI InChI=1S/C24H30ClN5O3/c1-24(2,3)29(4)20(31)14-30-13-16-6-5-15(11-18(16)22(30)32)21-19(25)12-26-23(28-21)27-17-7-9-33-10-8-17/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,26,27,28)
Affinity DataIC50: 4nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456347(CHEMBL4207117 | US11001575, Example 80)
Show SMILES C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1
Show InChI InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m1/s1
Affinity DataIC50: 4.10nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456351(CHEMBL4217740 | US11001575, Example 103)
Show SMILES COCCN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24)
Affinity DataIC50: 4.20nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456361(CHEMBL4215376 | US11001575, Example 141)
Show SMILES CC(C)(C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl
Show InChI InChI=1S/C23H28ClN5O3/c1-23(2,3)28-19(30)13-29-12-15-5-4-14(10-17(15)21(29)31)20-18(24)11-25-22(27-20)26-16-6-8-32-9-7-16/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,28,30)(H,25,26,27)
Affinity DataIC50: 4.30nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456362(CHEMBL4206693 | US11001575, Example 35)
Show SMILES CC(C)(NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1
Show InChI InChI=1S/C28H30ClN5O3/c1-28(2,20-6-4-3-5-7-20)33-24(35)17-34-16-19-9-8-18(14-22(19)26(34)36)25-23(29)15-30-27(32-25)31-21-10-12-37-13-11-21/h3-9,14-15,21H,10-13,16-17H2,1-2H3,(H,33,35)(H,30,31,32)
Affinity DataIC50: 7.90nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456346(CHEMBL4204392 | US11001575, Example 128)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CNC(=O)c2c1
Show InChI InChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)
Affinity DataIC50: 11nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456352(CHEMBL4213926 | US11001575, Example 104)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CCN3CCOCC3)C(=O)c2c1
Show InChI InChI=1S/C23H28ClN5O3/c24-20-14-25-23(26-18-3-9-31-10-4-18)27-21(20)16-1-2-17-15-29(22(30)19(17)13-16)6-5-28-7-11-32-12-8-28/h1-2,13-14,18H,3-12,15H2,(H,25,26,27)
Affinity DataIC50: 21nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456350(CHEMBL4207587 | US11001575, Example 132)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CCNC(=O)c2c1
Show InChI InChI=1S/C18H19ClN4O2/c19-15-10-21-18(22-13-4-7-25-8-5-13)23-16(15)12-2-1-11-3-6-20-17(24)14(11)9-12/h1-2,9-10,13H,3-8H2,(H,20,24)(H,21,22,23)
Affinity DataIC50: 24nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456358(CHEMBL4213466 | US11001575, Example 77)
Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CC(=O)NCc3ccccc3)C(=O)c2c1
Show InChI InChI=1S/C26H26ClN5O3/c27-22-14-29-26(30-20-8-10-35-11-9-20)31-24(22)18-6-7-19-15-32(25(34)21(19)12-18)16-23(33)28-13-17-4-2-1-3-5-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,28,33)(H,29,30,31)
Affinity DataIC50: 26nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456359(CHEMBL4206737 | US11001575, Example 409)
Show SMILES OC[C@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1
Show InChI InChI=1S/C27H28ClN5O4/c28-22-13-29-27(30-20-8-10-37-11-9-20)32-25(22)18-6-7-19-14-33(26(36)21(19)12-18)15-24(35)31-23(16-34)17-4-2-1-3-5-17/h1-7,12-13,20,23,34H,8-11,14-16H2,(H,31,35)(H,29,30,32)/t23-/m0/s1
Affinity DataIC50: 40nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456354(CHEMBL4202882 | US11001575, Example 410)
Show SMILES C[C@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1
Show InChI InChI=1S/C27H28ClN5O3/c1-17(18-5-3-2-4-6-18)30-24(34)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,17,21H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t17-/m0/s1
Affinity DataIC50: 68nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456357(CHEMBL4213211)
Show SMILES C[C@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1ccccc1
Show InChI InChI=1S/C28H30ClN5O4/c1-17(26(36)32-24(16-35)18-5-3-2-4-6-18)34-15-20-8-7-19(13-22(20)27(34)37)25-23(29)14-30-28(33-25)31-21-9-11-38-12-10-21/h2-8,13-14,17,21,24,35H,9-12,15-16H2,1H3,(H,32,36)(H,30,31,33)/t17-,24+/m0/s1
Affinity DataIC50: 420nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetMitogen-activated protein kinase 1/3(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456353(CHEMBL4210682 | US11001575, Example 2)
Show SMILES CN(C(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(C)(C)C
Show InChI InChI=1S/C24H30ClN5O3/c1-24(2,3)29(4)20(31)14-30-13-16-6-5-15(11-18(16)22(30)32)21-19(25)12-26-23(28-21)27-17-7-9-33-10-8-17/h5-6,11-12,17H,7-10,13-14H2,1-4H3,(H,26,27,28)
Affinity DataIC50: 630nMAssay Description:Inhibition of ERK1/2 in human A375 cells harboring BRAF V600E mutant assessed as suppression of RSK phosphorylation after 4 hrs by MSD assayMore data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456360(CHEMBL4205466)
Show SMILES Clc1cnc(NC2CCOCC2)nc1
Show InChI InChI=1S/C9H12ClN3O/c10-7-5-11-9(12-6-7)13-8-1-3-14-4-2-8/h5-6,8H,1-4H2,(H,11,12,13)
Affinity DataIC50: 3.20E+3nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456343(CHEMBL4208597)
Show SMILES Cc1cnc(NC2CCOCC2)nc1
Show InChI InChI=1S/C10H15N3O/c1-8-6-11-10(12-7-8)13-9-2-4-14-5-3-9/h6-7,9H,2-5H2,1H3,(H,11,12,13)
Affinity DataIC50: 4.60E+3nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456349(CHEMBL4203242)
Show SMILES C1CC(CCO1)Nc1ncccn1
Show InChI InChI=1S/C9H13N3O/c1-4-10-9(11-5-1)12-8-2-6-13-7-3-8/h1,4-5,8H,2-3,6-7H2,(H,10,11,12)
Affinity DataIC50: 4.70E+4nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
TargetMitogen-activated protein kinase 1(Homo sapiens (Human))
Astex Pharmaceuticals

Curated by ChEMBL
LigandPNGBDBM50456345(CHEMBL4210146)
Show SMILES Cc1c(Nc2ncc(C)cn2)cnn1C
Show InChI InChI=1S/C10H13N5/c1-7-4-11-10(12-5-7)14-9-6-13-15(3)8(9)2/h4-6H,1-3H3,(H,11,12,14)
Affinity DataIC50: 7.60E+4nMAssay Description:Inhibition of full length human N-terminal MAHHHHHH-tagged ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate after 30 mins by...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB