Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50018553   

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 8 (Homo sapiens (Human))	BDBM16016 (CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...) Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1 Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 10 (Homo sapiens (Human))	BDBM16016 (CHEMBL437747 | N-cyclohexyl-4-[4-(3,4-dichlorophen...) Show SMILES CCCn1c(nc(c1-c1ccnc(NC2CCCCC2)n1)-c1ccc(Cl)c(Cl)c1)C1CCNCC1 Show InChI InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK3				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM15913 (2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50194856 (CHEMBL374269 | N-(4-(methylsulfonyl)benzyl)-4-amin...) Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CC3)n2)cc1 Show InChI InChI=1S/C19H20N4O4S/c1-28(25,26)14-6-4-12(5-7-14)10-22-18(24)17-8-16(21)15(9-20)19(23-17)27-11-13-2-3-13/h4-8,13H,2-3,10-11H2,1H3,(H2,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM15918 (2-pyridinecarboxamide deriv. 12 | 4-Amino-5-chloro...) Show SMILES CCOc1nc(cc(N)c1Cl)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C16H18ClN3O4S/c1-3-24-16-14(17)12(18)8-13(20-16)15(21)19-9-10-4-6-11(7-5-10)25(2,22)23/h4-8H,3,9H2,1-2H3,(H2,18,20)(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50196993 (4-amino-N-((4-chloropyridin-3-yl)methyl)-5-cyano-6...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1cnccc1Cl Show InChI InChI=1S/C15H14ClN5O2/c1-2-23-15-10(6-17)12(18)5-13(21-15)14(22)20-8-9-7-19-4-3-11(9)16/h3-5,7H,2,8H2,1H3,(H2,18,21)(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50196992 ((Z)-4-(3-(4-(3-(dimethylamino)propoxy)phenyl)-3-hy...) Show SMILES COc1cc[nH]c1\C=C1/C(=O)Nc2cccc(C#CC(O)c3ccc(OCCCN(C)C)cc3)c12 |w:19.20| Show InChI InChI=1S/C28H29N3O4/c1-31(2)16-5-17-35-21-11-8-19(9-12-21)25(32)13-10-20-6-4-7-23-27(20)22(28(33)30-23)18-24-26(34-3)14-15-29-24/h4,6-9,11-12,14-15,18,25,29,32H,5,16-17H2,1-3H3,(H,30,33)/b22-18-	PDB MMDB NCI pathway 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	34	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50196997 (CHEMBL240859 | N-(4-(phenylsulfinyl)benzyl)-4-amin...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(=O)c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-2-29-22-18(13-23)19(24)12-20(26-22)21(27)25-14-15-8-10-17(11-9-15)30(28)16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H2,24,26)(H,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50196994 (4-amino-5-cyano-6-ethoxy-N-(2-(5-nitropyridin-2-yl...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCCNc1ccc(cn1)[N+]([O-])=O Show InChI InChI=1S/C16H17N7O4/c1-2-27-16-11(8-17)12(18)7-13(22-16)15(24)20-6-5-19-14-4-3-10(9-21-14)23(25)26/h3-4,7,9H,2,5-6H2,1H3,(H2,18,22)(H,19,21)(H,20,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 9 (Homo sapiens (Human))	BDBM15918 (2-pyridinecarboxamide deriv. 12 | 4-Amino-5-chloro...) Show SMILES CCOc1nc(cc(N)c1Cl)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C16H18ClN3O4S/c1-3-24-16-14(17)12(18)8-13(20-16)15(21)19-9-10-4-6-11(7-5-10)25(2,22)23/h4-8H,3,9H2,1-2H3,(H2,18,20)(H,19,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK2				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50194908 (CHEMBL219112 | N-(4-(methylsulfonyl)benzyl)-4-amin...) Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(n2)-c2ccsc2)cc1 Show InChI InChI=1S/C19H16N4O3S2/c1-28(25,26)14-4-2-12(3-5-14)10-22-19(24)17-8-16(21)15(9-20)18(23-17)13-6-7-27-11-13/h2-8,11H,10H2,1H3,(H2,21,23)(H,22,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	81	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50194904 (CHEMBL375795 | N-(4-(methylsulfonyl)benzyl)-4-amin...) Show SMILES CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCCC3)n2)cc1 Show InChI InChI=1S/C20H23N5O3S/c1-29(27,28)15-8-6-13(7-9-15)12-23-20(26)18-10-17(22)16(11-21)19(25-18)24-14-4-2-3-5-14/h6-10,14H,2-5,12H2,1H3,(H,23,26)(H3,22,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 9 (Homo sapiens (Human))	BDBM15913 (2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK2				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50196998 (CHEMBL391502 | N-(4-(phenylsulfonyl)benzyl)-4-amin...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(=O)(=O)c1ccccc1 Show InChI InChI=1S/C22H20N4O4S/c1-2-30-22-18(13-23)19(24)12-20(26-22)21(27)25-14-15-8-10-17(11-9-15)31(28,29)16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H2,24,26)(H,25,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50196995 (CHEMBL239785 | N-(4-(methylsulfonyl)benzyl)-4-amin...) Show SMILES CC(C)Oc1nc(cc(N)c1C#N)C(=O)N(C)Cc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C19H22N4O4S/c1-12(2)27-18-15(10-20)16(21)9-17(22-18)19(24)23(3)11-13-5-7-14(8-6-13)28(4,25)26/h5-9,12H,11H2,1-4H3,(H2,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM50196996 (CHEMBL391579 | N-(4-(methylsulfonyl)benzyl)-5-cyan...) Show SMILES CC(C)Oc1nc(cc(O)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C18H19N3O5S/c1-11(2)26-18-14(9-19)16(22)8-15(21-18)17(23)20-10-12-4-6-13(7-5-12)27(3,24)25/h4-8,11H,10H2,1-3H3,(H,20,23)(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of JNK1				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair
Transcription factor Jun (Homo sapiens (Human))	BDBM15913 (2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	318	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of c-Jun phosphorylation in HepG2 cells				Bioorg Med Chem Lett 17: 495-500 (2007) Article DOI: 10.1016/j.bmcl.2006.10.013 BindingDB Entry DOI: 10.7270/Q2JQ10NQ
					More data for this Ligand-Target Pair