Compile Data Set for Download or QSAR

Found 86 hits with Last Name = 'wallis' and Initial = 'ng'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418177 (2-[(1R)-5-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)CN1[C@H](C)c2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C29H31ClFN5O5/c1-16-22-4-3-17(27-24(30)13-32-29(35-27)33-20-5-7-41-8-6-20)11-23(22)28(39)36(16)14-26(38)34-25(15-37)18-9-19(31)12-21(10-18)40-2/h3-4,9-13,16,20,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50573875 (CHEMBL4869086) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM417999 (US10457669, Example 675 | US11001575, Example 675) Show SMILES COc1cccc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C29H32ClN5O5/c1-17(27(37)33-25(16-36)18-4-3-5-22(12-18)39-2)35-15-20-7-6-19(13-23(20)28(35)38)26-24(30)14-31-29(34-26)32-21-8-10-40-11-9-21/h3-7,12-14,17,21,25,36H,8-11,15-16H2,1-2H3,(H,33,37)(H,31,32,34)/t17-,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50573874 (CHEMBL4873851) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1ccnc(NC2CCOCC2)n1 |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418019 (US10457669, Example 698 | US11001575, Example 698) Show SMILES COc1cc(ccn1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C28H31ClN6O5/c1-16(26(37)33-23(15-36)17-5-8-30-24(12-17)39-2)35-14-19-4-3-18(11-21(19)27(35)38)25-22(29)13-31-28(34-25)32-20-6-9-40-10-7-20/h3-5,8,11-13,16,20,23,36H,6-7,9-10,14-15H2,1-2H3,(H,33,37)(H,31,32,34)/t16-,23-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418270 ((2R)-2-(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...) Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cc(F)cc(c1)N1CCN(C)CC1 |r| Show InChI InChI=1S/C33H39ClFN7O4/c1-20(31(44)38-29(19-43)23-13-24(35)16-26(14-23)41-9-7-40(2)8-10-41)42-18-22-4-3-21(15-27(22)32(42)45)30-28(34)17-36-33(39-30)37-25-5-11-46-12-6-25/h3-4,13-17,20,25,29,43H,5-12,18-19H2,1-2H3,(H,38,44)(H,36,37,39)/t20-,29-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418018 (US10457669, Example 697 | US11001575, Example 697) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(Nc2cnn(C)n2)ncc1Cl |r| Show InChI InChI=1S/C27H26ClFN8O4/c1-14(25(39)32-22(13-38)17-6-18(29)9-19(7-17)41-3)37-12-16-5-4-15(8-20(16)26(37)40)24-21(28)10-30-27(34-24)33-23-11-31-36(2)35-23/h4-11,14,22,38H,12-13H2,1-3H3,(H,32,39)(H,30,33,34,35)/t14-,22-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456355 (CHEMBL4207147 | US11001575, Example 554) Show SMILES COc1cccc(c1)[C@@H](C)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1/3 (Homo sapiens (Human))	BDBM50456348 (CHEMBL4212211 | US11001575, Example 683) Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of ERK1/2 phosphorylation in human A375 cells harboring BRAF V600E mutant after 4 hrs by ELISA				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456356 (CHEMBL4209691 | US11001575, Example 674) Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1ccccc1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50573872 (CHEMBL4868536) Show SMILES OC[C@@]1(CCc2ccccc12)NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418007 (US10457669, Example 1083 | US10457669, Example 685...) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418315 ((2R)-2-(3-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ncc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl |r| Show InChI InChI=1S/C28H30ClFN6O5/c1-15(26(38)34-24(14-37)16-7-18(30)10-20(8-16)40-2)36-13-23-21(27(36)39)9-17(11-31-23)25-22(29)12-32-28(35-25)33-19-3-5-41-6-4-19/h7-12,15,19,24,37H,3-6,13-14H2,1-2H3,(H,34,38)(H,32,33,35)/t15-,24-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456348 (CHEMBL4212211 | US11001575, Example 683) Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456348 (CHEMBL4212211 | US11001575, Example 683) Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418226 ((2R)-2-(6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin...) Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(n1)N1CCN(C)CC1 |r| Show InChI InChI=1S/C32H39ClN8O4/c1-20(30(43)37-27(19-42)26-4-3-5-28(36-26)40-12-10-39(2)11-13-40)41-18-22-7-6-21(16-24(22)31(41)44)29-25(33)17-34-32(38-29)35-23-8-14-45-15-9-23/h3-7,16-17,20,23,27,42H,8-15,18-19H2,1-2H3,(H,37,43)(H,34,35,38)/t20-,27-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50573873 (CHEMBL4870176) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(Nc2ccnc(OC)c2)ncc1Cl |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1/3 (Homo sapiens (Human))	BDBM50456348 (CHEMBL4212211 | US11001575, Example 683) Show SMILES C[C@@H](N1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)C(=O)N[C@H](CO)c1cccc(C)c1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of ERK1/2 in human A375 cells harboring BRAF V600E mutant assessed as suppression of RSK phosphorylation after 4 hrs by MSD assay				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456353 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456347 (CHEMBL4207117 | US11001575, Example 80) Show SMILES C[C@@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456351 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456361 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM417431 (6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin-4- yl}-...) Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CC(=O)N3CCc4ccccc4CC3)C(=O)c2c1 Show InChI InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456362 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456346 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM418281 ((2R)-2-[6-(5-chloro-2-{[(2S)-1- hydroxypropan-2-yl...) Show SMILES COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N1Cc2ccc(cc2C1=O)-c1nc(N[C@@H](C)CO)ncc1Cl |r| Show InChI InChI=1S/C27H29ClFN5O5/c1-14(12-35)31-27-30-10-22(28)24(33-27)16-4-5-17-11-34(26(38)21(17)8-16)15(2)25(37)32-23(13-36)18-6-19(29)9-20(7-18)39-3/h4-10,14-15,23,35-36H,11-13H2,1-3H3,(H,32,37)(H,30,31,33)/t14-,15+,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM417432 (6-{5-chloro-2-[(oxan-4- yl)amino]pyrimidin-4- yl}-...) Show SMILES Clc1cnc(NC2CCOCC2)nc1-c1ccc2CN(CC(=O)N3CCCc4ccccc4C3)C(=O)c2c1 Show InChI InChI=1S/C29H30ClN5O3/c30-25-15-31-29(32-23-9-12-38-13-10-23)33-27(25)20-7-8-22-17-35(28(37)24(22)14-20)18-26(36)34-11-3-6-19-4-1-2-5-21(19)16-34/h1-2,4-5,7-8,14-15,23H,3,6,9-13,16-18H2,(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50231520 ((R)-N-[(S)-1-(4-carbamimidoyl-benzylcarbamoyl)-2-h...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1 Show InChI InChI=1S/C21H27N5O6S/c22-19(23)16-8-6-14(7-9-16)10-24-20(29)17(11-27)25-21(30)18(12-28)26-33(31,32)13-15-4-2-1-3-5-15/h1-9,17-18,26-28H,10-13H2,(H3,22,23)(H,24,29)(H,25,30)/t17-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Astex Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of uPA				J Med Chem 51: 183-6 (2008) Article DOI: 10.1021/jm701359z BindingDB Entry DOI: 10.7270/Q2XG9QWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM8736 ((2E)-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naph...) Show SMILES CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C24H26N4O2/c1-15-6-5-7-19-20(16(2)28(4)23(15)19)14-27(3)22(30)11-8-17-12-18-9-10-21(29)26-24(18)25-13-17/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26,29)/b11-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456352 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456350 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Haemophilus influenzae)	BDBM8735 ((2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-meth...) Show SMILES CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM417517 (N-benzyl-2-(6-{5-chloro- 2-[(oxan-4-yl)amino] pyri...) Show SMILES CN(Cc1ccccc1)C(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl Show InChI InChI=1S/C27H28ClN5O3/c1-32(15-18-5-3-2-4-6-18)24(34)17-33-16-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(31-25)30-21-9-11-36-12-10-21/h2-8,13-14,21H,9-12,15-17H2,1H3,(H,29,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456358 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of full-length human N-terminal MAHHHHHH tagged-ERK2 expressed in Escherichia coli BL21 (DE3) using ATF2-GFP as substrate incubated for 30...				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00905 BindingDB Entry DOI: 10.7270/Q2BP06M5
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456358 (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)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Escherichia coli)	BDBM8735 ((2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-meth...) Show SMILES CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50147422 (3-(4-Chloro-1-guanidino-isoquinolin-7-yl)-benzoic ...) Show SMILES [#7]\[#6](-[#7])=[#7]\c1ncc(Cl)c2ccc(cc12)-c1cccc(c1)-[#6](-[#8])=O Show InChI InChI=1S/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Astex Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of uPA				J Med Chem 51: 183-6 (2008) Article DOI: 10.1021/jm701359z BindingDB Entry DOI: 10.7270/Q2XG9QWK
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456359 (CHEMBL4206737 | US11001575, Example 409) Show SMILES OC[C@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM8732 ((2E)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3...) Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C22H22N4O2/c1-25(14-18-12-16-5-3-4-6-19(16)26(18)2)21(28)10-7-15-11-17-8-9-20(27)24-22(17)23-13-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM8734 ((2E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3...) Show SMILES CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C22H22N4O2/c1-14-18(17-5-3-4-6-19(17)24-14)13-26(2)21(28)10-7-15-11-16-8-9-20(27)25-22(16)23-12-15/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,23,25,27)/b10-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM8735 ((2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-meth...) Show SMILES CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Escherichia coli)	BDBM8734 ((2E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3...) Show SMILES CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C22H22N4O2/c1-14-18(17-5-3-4-6-19(17)24-14)13-26(2)21(28)10-7-15-11-16-8-9-20(27)25-22(16)23-12-15/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,23,25,27)/b10-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<60	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 1 (Homo sapiens (Human))	BDBM50456354 (CHEMBL4202882 | US11001575, Example 410) Show SMILES C[C@H](NC(=O)CN1Cc2ccc(cc2C1=O)-c1nc(NC2CCOCC2)ncc1Cl)c1ccccc1 |r| 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	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Astex Pharmaceuticals Curated by ChEMBL					Assay 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...				J Med Chem 61: 4978-4992 (2018) Article DOI: 10.1021/acs.jmedchem.8b00421 BindingDB Entry DOI: 10.7270/Q2HT2RZZ
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Escherichia coli)	BDBM8736 ((2E)-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naph...) Show SMILES CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C24H26N4O2/c1-15-6-5-7-19-20(16(2)28(4)23(15)19)14-27(3)22(30)11-8-17-12-18-9-10-21(29)26-24(18)25-13-17/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26,29)/b11-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<70	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM8726 (5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...) Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Haemophilus influenzae)	BDBM8736 ((2E)-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naph...) Show SMILES CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C24H26N4O2/c1-15-6-5-7-19-20(16(2)28(4)23(15)19)14-27(3)22(30)11-8-17-12-18-9-10-21(29)26-24(18)25-13-17/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26,29)/b11-8+	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Escherichia coli)	BDBM8733 ((2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3...) Show SMILES CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair				3D Structure (crystal)
Urokinase-type plasminogen activator (Homo sapiens (Human))	BDBM50231528 (4-(2-aminoethoxy)-N-(3-chloro-2-ethoxy-5-(piperidi...) Show SMILES CCOc1c(Cl)cc(cc1NC(=O)c1cc(C)c(OCCN)c(C)c1)N1CCCCC1 Show InChI InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Astex Therapeutics Ltd Curated by ChEMBL					Assay Description Inhibition of uPA				J Med Chem 51: 183-6 (2008) Article DOI: 10.1021/jm701359z BindingDB Entry DOI: 10.7270/Q2XG9QWK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (Haemophilus influenzae)	BDBM8734 ((2E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3...) Show SMILES CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C22H22N4O2/c1-14-18(17-5-3-4-6-19(17)24-14)13-26(2)21(28)10-7-15-11-16-8-9-20(27)25-22(16)23-12-15/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,23,25,27)/b10-7+	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (Staphylococcus aureus)	BDBM8733 ((2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3...) Show SMILES CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	6.5	30
GlaxoSmithKline					Assay Description Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...				J Med Chem 46: 1627-35 (2003) Article DOI: 10.1021/jm0204035 BindingDB Entry DOI: 10.7270/Q2DB8018
					More data for this Ligand-Target Pair

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