Compile Data Set for Download or QSAR

Found 191 hits with Last Name = 'maresca' and Initial = 'p'   

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
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265453 ((S)-2-(3-((S)-1-Carboxy-5-(3-(4-bromophenyl)ureido...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Br)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H25BrN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265381 ((S)-2-(3-((S)-1-Carboxy-5-(4-chlorobenzylamino)pen...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Cl)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H26ClN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265471 ((S)-2-(3-((S)-1-Carboxy-5-(3-(4-fluorophenyl)ureid...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(F)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H25FN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438224 (CHEMBL2407759) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12 Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265454 ((S)-2-(3-((S)-1-Carboxy-5-(3-(4-chlorophenyl)ureid...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(Cl)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H25ClN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438335 (CHEMBL2408610) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2cc(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.91,-9.17,;11.37,-8.7,;12.51,-9.73,;13.97,-9.25,;14.29,-7.76,;15.76,-7.28,;16.23,-5.82,;17.77,-5.82,;18.25,-7.28,;17,-8.19,;19.71,-7.76,;20.03,-9.27,;21.48,-9.75,;22.63,-8.72,;24.1,-9.21,;22.32,-7.22,;20.85,-6.73,;13.16,-6.73,;13.16,-5.19,;11.69,-4.72,;10.79,-5.97,;11.69,-7.2,;11.22,-3.25,;12.26,-2.12,;11.8,-.65,;10.29,-.32,;9.25,-1.47,;7.71,-1.46,;7.23,-2.93,;8.48,-3.83,;9.72,-2.93,)| Show InChI InChI=1S/C22H20N6O2S/c23-22-20-16(8-19(30-20)15-2-1-3-18-21(15)31-27-26-18)17(10-24-22)12-9-25-28(11-12)13-4-6-14(29)7-5-13/h1-3,8-11,13-14,29H,4-7H2,(H2,23,24)/t13-,14-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265474 ((S)-2-(3-((S)-1-Carboxy-5-(4-iodophenylsulfonamido...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNS(=O)(=O)c1ccc(I)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C18H24IN3O9S/c19-11-4-6-12(7-5-11)32(30,31)20-10-2-1-3-13(16(25)26)21-18(29)22-14(17(27)28)8-9-15(23)24/h4-7,13-14,20H,1-3,8-10H2,(H,23,24)(H,25,26)(H,27,28)(H2,21,22,29)/t13-,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265783 ((S)-2-(3-((S)-1-Carboxy-5-(3-(4-iodophenyl)ureido)...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(I)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H25IN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438223 (CHEMBL2407758) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12 Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265472 ((S)-2-(3-((S)-1-Carboxy-5-(3-phenylureido)pentyl)u...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H26N4O8/c24-15(25)10-9-14(17(28)29)23-19(31)22-13(16(26)27)8-4-5-11-20-18(30)21-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)/t13-,14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438224 (CHEMBL2407759) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2nnsc12 Show InChI InChI=1S/C23H21N7O2S/c1-13(31)29-7-5-15(6-8-29)30-12-14(10-26-30)18-11-25-23(24)21-17(18)9-20(32-21)16-3-2-4-19-22(16)33-28-27-19/h2-4,9-12,15H,5-8H2,1H3,(H2,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438223 (CHEMBL2407758) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2ncsc12 Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-16(6-8-29)30-12-15(10-28-30)19-11-26-24(25)22-18(19)9-21(32-22)17-3-2-4-20-23(17)33-13-27-20/h2-4,9-13,16H,5-8H2,1H3,(H2,25,26)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438329 (CHEMBL2408616) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C(F)F)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(47.16,-24.66,;48.63,-24.19,;49.76,-25.22,;51.23,-24.74,;51.55,-23.24,;53.01,-22.77,;53.49,-21.3,;55.03,-21.3,;55.51,-22.77,;54.26,-23.67,;56.97,-23.24,;57.28,-24.76,;58.74,-25.24,;59.89,-24.21,;61.35,-24.69,;59.57,-22.7,;58.1,-22.22,;50.41,-22.22,;50.41,-20.68,;51.66,-19.77,;53.06,-20.4,;51.5,-18.24,;48.95,-20.2,;48.04,-21.45,;48.95,-22.69,;48.48,-18.74,;49.52,-17.6,;49.05,-16.14,;47.55,-15.81,;46.51,-16.95,;44.97,-16.95,;44.49,-18.41,;45.73,-19.32,;46.98,-18.42,)| Show InChI InChI=1S/C23H20F2N6O2S/c24-22(25)18-17-15(11-8-28-31(10-11)12-4-6-13(32)7-5-12)9-27-23(26)20(17)33-19(18)14-2-1-3-16-21(14)34-30-29-16/h1-3,8-10,12-13,22,32H,4-7H2,(H2,26,27)/t12-,13-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438335 (CHEMBL2408610) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2cc(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.91,-9.17,;11.37,-8.7,;12.51,-9.73,;13.97,-9.25,;14.29,-7.76,;15.76,-7.28,;16.23,-5.82,;17.77,-5.82,;18.25,-7.28,;17,-8.19,;19.71,-7.76,;20.03,-9.27,;21.48,-9.75,;22.63,-8.72,;24.1,-9.21,;22.32,-7.22,;20.85,-6.73,;13.16,-6.73,;13.16,-5.19,;11.69,-4.72,;10.79,-5.97,;11.69,-7.2,;11.22,-3.25,;12.26,-2.12,;11.8,-.65,;10.29,-.32,;9.25,-1.47,;7.71,-1.46,;7.23,-2.93,;8.48,-3.83,;9.72,-2.93,)| Show InChI InChI=1S/C22H20N6O2S/c23-22-20-16(8-19(30-20)15-2-1-3-18-21(15)31-27-26-18)17(10-24-22)12-9-25-28(11-12)13-4-6-14(29)7-5-13/h1-3,8-11,13-14,29H,4-7H2,(H2,23,24)/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438322 (CHEMBL2408612) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C#N)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(47.34,-10.13,;48.81,-9.66,;49.94,-10.69,;51.41,-10.21,;51.72,-8.71,;53.19,-8.24,;53.67,-6.77,;55.21,-6.77,;55.68,-8.24,;54.44,-9.14,;57.15,-8.71,;57.46,-10.23,;58.92,-10.71,;60.07,-9.68,;61.53,-10.16,;59.75,-8.17,;58.28,-7.69,;50.59,-7.69,;50.59,-6.15,;51.83,-5.25,;53.07,-4.34,;49.13,-5.68,;48.22,-6.92,;49.13,-8.16,;48.66,-4.21,;49.7,-3.07,;49.23,-1.61,;47.72,-1.28,;46.69,-2.42,;45.15,-2.42,;44.67,-3.88,;45.91,-4.79,;47.16,-3.89,)| Show InChI InChI=1S/C23H19N7O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-7H2,(H2,25,26)/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438331 (CHEMBL2408615) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(CF)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(28.58,-24.18,;30.05,-23.7,;31.18,-24.73,;32.65,-24.26,;32.97,-22.76,;34.43,-22.29,;34.91,-20.82,;36.45,-20.82,;36.92,-22.28,;35.68,-23.19,;38.39,-22.76,;38.7,-24.28,;40.16,-24.75,;41.31,-23.73,;42.77,-24.21,;40.99,-22.22,;39.52,-21.74,;31.83,-21.74,;31.83,-20.2,;33.08,-19.29,;32.91,-17.76,;30.37,-19.72,;29.46,-20.97,;30.37,-22.21,;29.9,-18.26,;30.94,-17.12,;30.47,-15.65,;28.96,-15.32,;27.93,-16.47,;26.39,-16.47,;25.91,-17.93,;27.15,-18.84,;28.4,-17.93,)| Show InChI InChI=1S/C23H21FN6O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-8H2,(H2,25,26)/t13-,14-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438219 (CHEMBL2407761) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cn(C)c2cnccc12 Show InChI InChI=1S/C25H25N7O2/c1-15(33)31-7-4-17(5-8-31)32-13-16(10-29-32)20-11-28-25(26)24-19(20)9-23(34-24)21-14-30(2)22-12-27-6-3-18(21)22/h3,6,9-14,17H,4-5,7-8H2,1-2H3,(H2,26,28)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265473 ((9S,13S)-1-(3-iodophenyl)-3,11-dioxo-2,4,10,12-tet...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)NCc1cccc(I)c1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H27IN4O8/c21-13-5-3-4-12(10-13)11-23-19(32)22-9-2-1-6-14(17(28)29)24-20(33)25-15(18(30)31)7-8-16(26)27/h3-5,10,14-15H,1-2,6-9,11H2,(H,26,27)(H,28,29)(H,30,31)(H2,22,23,32)(H2,24,25,33)/t14-,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438317 (CHEMBL2408611) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(Cl)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(28,-9.67,;29.47,-9.2,;30.61,-10.23,;32.07,-9.75,;32.39,-8.26,;33.86,-7.78,;34.33,-6.31,;35.87,-6.31,;36.35,-7.78,;35.1,-8.68,;37.81,-8.25,;38.13,-9.77,;39.58,-10.25,;40.73,-9.22,;42.2,-9.7,;40.42,-7.71,;38.95,-7.23,;31.26,-7.23,;31.25,-5.69,;32.5,-4.79,;29.79,-5.22,;28.89,-6.46,;29.79,-7.7,;29.32,-3.75,;30.36,-2.61,;29.89,-1.15,;28.39,-.82,;27.35,-1.96,;25.81,-1.96,;25.33,-3.42,;26.58,-4.33,;27.82,-3.43,)| Show InChI InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438329 (CHEMBL2408616) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C(F)F)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(47.16,-24.66,;48.63,-24.19,;49.76,-25.22,;51.23,-24.74,;51.55,-23.24,;53.01,-22.77,;53.49,-21.3,;55.03,-21.3,;55.51,-22.77,;54.26,-23.67,;56.97,-23.24,;57.28,-24.76,;58.74,-25.24,;59.89,-24.21,;61.35,-24.69,;59.57,-22.7,;58.1,-22.22,;50.41,-22.22,;50.41,-20.68,;51.66,-19.77,;53.06,-20.4,;51.5,-18.24,;48.95,-20.2,;48.04,-21.45,;48.95,-22.69,;48.48,-18.74,;49.52,-17.6,;49.05,-16.14,;47.55,-15.81,;46.51,-16.95,;44.97,-16.95,;44.49,-18.41,;45.73,-19.32,;46.98,-18.42,)| Show InChI InChI=1S/C23H20F2N6O2S/c24-22(25)18-17-15(11-8-28-31(10-11)12-4-6-13(32)7-5-12)9-27-23(26)20(17)33-19(18)14-2-1-3-16-21(14)34-30-29-16/h1-3,8-10,12-13,22,32H,4-7H2,(H2,26,27)/t12-,13-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Prolyl endopeptidase FAP (Homo sapiens (Human))	BDBM103917 (US8562945, 253) Show SMILES CN1C=C[N]2=C1C[N]1(CCCCCC(=O)NCC(=O)N3CCCC3B(O)O)CC3=[N](C=CN3C)[Re+]21 |c:2,4,32,t:30| Show InChI InChI=1S/C22H36BN7O4.Re/c1-27-13-9-24-19(27)16-29(17-20-25-10-14-28(20)2)11-5-3-4-8-21(31)26-15-22(32)30-12-6-7-18(30)23(33)34;/h9-10,13-14,18,33-34H,3-8,11-12,15-17H2,1-2H3,(H,26,31);/q;+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit separase enzyme.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Prolyl endopeptidase FAP (Homo sapiens (Human))	BDBM103918 (US8562945, 254) Show SMILES OB(O)C1CCCN1C(=O)CNC(=O)CCCCC[N]12CC3=CC=CC=[N]3[Re+]1[N]1=C(C2)C=CC=C1 |c:24,26,31,35,37,t:22| Show InChI InChI=1S/C24H34BN5O4.Re/c31-23(28-17-24(32)30-16-8-11-22(30)25(33)34)12-2-1-7-15-29(18-20-9-3-5-13-26-20)19-21-10-4-6-14-27-21;/h3-6,9-10,13-14,22,33-34H,1-2,7-8,11-12,15-19H2,(H,28,31);/q;+1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit separase enzyme.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265377 ((S)-2-(3-((S)-1-Carboxy-5-(4-iodobenzylamino)penty...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(I)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM103909 (JNK3 inhibitor 6 | US8562945, 242) Show SMILES NOOSc1ccc(CC[N@@]23CC(=O)O[Re]2[N]2=C(C3)C=CC=C2)cc1 |r,c:17,21,23| Show InChI InChI=1S/C16H19N3O4S.Re/c17-22-23-24-15-6-4-13(5-7-15)8-10-19(12-16(20)21)11-14-3-1-2-9-18-14;/h1-7,9H,8,10-12,17H2,(H,20,21);/q;+1/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	23	n/a	n/a	n/a	n/a	7.4	25
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438222 (CHEMBL2407757) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2cnsc12 Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-17(6-8-29)30-13-16(10-27-30)20-12-26-24(25)22-19(20)9-21(32-22)18-4-2-3-15-11-28-33-23(15)18/h2-4,9-13,17H,5-8H2,1H3,(H2,25,26)	PDB UniProtKB/SwissProt antibodypedia 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
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438317 (CHEMBL2408611) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(Cl)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(28,-9.67,;29.47,-9.2,;30.61,-10.23,;32.07,-9.75,;32.39,-8.26,;33.86,-7.78,;34.33,-6.31,;35.87,-6.31,;36.35,-7.78,;35.1,-8.68,;37.81,-8.25,;38.13,-9.77,;39.58,-10.25,;40.73,-9.22,;42.2,-9.7,;40.42,-7.71,;38.95,-7.23,;31.26,-7.23,;31.25,-5.69,;32.5,-4.79,;29.79,-5.22,;28.89,-6.46,;29.79,-7.7,;29.32,-3.75,;30.36,-2.61,;29.89,-1.15,;28.39,-.82,;27.35,-1.96,;25.81,-1.96,;25.33,-3.42,;26.58,-4.33,;27.82,-3.43,)| Show InChI InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human TOV21G cells assessed as inhibition of JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438317 (CHEMBL2408611) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(Cl)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(28,-9.67,;29.47,-9.2,;30.61,-10.23,;32.07,-9.75,;32.39,-8.26,;33.86,-7.78,;34.33,-6.31,;35.87,-6.31,;36.35,-7.78,;35.1,-8.68,;37.81,-8.25,;38.13,-9.77,;39.58,-10.25,;40.73,-9.22,;42.2,-9.7,;40.42,-7.71,;38.95,-7.23,;31.26,-7.23,;31.25,-5.69,;32.5,-4.79,;29.79,-5.22,;28.89,-6.46,;29.79,-7.7,;29.32,-3.75,;30.36,-2.61,;29.89,-1.15,;28.39,-.82,;27.35,-1.96,;25.81,-1.96,;25.33,-3.42,;26.58,-4.33,;27.82,-3.43,)| Show InChI InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438221 (CHEMBL2407760) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1csc2cnccc12 Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-6-3-16(4-7-29)30-12-15(9-28-30)19-10-27-24(25)23-18(19)8-21(32-23)20-13-33-22-11-26-5-2-17(20)22/h2,5,8-13,16H,3-4,6-7H2,1H3,(H2,25,27)	PDB UniProtKB/SwissProt antibodypedia 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
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438330 (CHEMBL2408614) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.62,-24.57,;11.08,-24.1,;12.22,-25.13,;13.69,-24.65,;14,-23.16,;15.47,-22.68,;15.95,-21.22,;17.49,-21.22,;17.96,-22.68,;16.72,-23.59,;19.43,-23.16,;19.74,-24.67,;21.2,-25.15,;22.35,-24.12,;23.81,-24.61,;22.03,-22.62,;20.56,-22.13,;12.87,-22.13,;12.87,-20.59,;14.12,-19.69,;14.12,-18.15,;15.58,-17.67,;16.49,-18.92,;15.58,-20.16,;11.4,-20.12,;10.5,-21.37,;11.41,-22.6,;10.94,-18.65,;11.98,-17.52,;11.51,-16.05,;10,-15.72,;8.96,-16.86,;7.42,-16.86,;6.95,-18.33,;8.19,-19.23,;9.44,-18.33,)| Show InChI InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265378 ((S)-2-(3-((S)-1-Carboxy-5-(2-iodobenzylamino)penty...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccccc1I)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H26IN3O7/c20-13-6-2-1-5-12(13)11-21-10-4-3-7-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h1-2,5-6,14-15,21H,3-4,7-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1	PDB MMDB 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
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM103908 (JNK3 inhibitor 5 | US8562945, 241) Show SMILES NOOSc1ccc(CC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:14,16,21,25,27,t:12| Show InChI InChI=1S/C20H22N4O2S.Re/c21-25-26-27-20-9-7-17(8-10-20)11-14-24(15-18-5-1-3-12-22-18)16-19-6-2-4-13-23-19;/h1-10,12-13H,11,14-16,21H2;/q;+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	7.4	25
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM103911 (JNK3 inhibitor 8 | US8562945, 246) Show SMILES NOOSc1ccc(NC(=S)NCCCCCCCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:24,26,31,35,37,t:22| Show InChI InChI=1S/C27H36N6O2S2.Re/c28-34-35-37-26-15-13-23(14-16-26)32-27(36)31-19-7-3-1-2-4-10-20-33(21-24-11-5-8-17-29-24)22-25-12-6-9-18-30-25;/h5-6,8-9,11-18H,1-4,7,10,19-22,28H2,(H2,31,32,36);/q;+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	42	n/a	n/a	n/a	n/a	7.4	25
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438330 (CHEMBL2408614) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(-c3cncs3)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.62,-24.57,;11.08,-24.1,;12.22,-25.13,;13.69,-24.65,;14,-23.16,;15.47,-22.68,;15.95,-21.22,;17.49,-21.22,;17.96,-22.68,;16.72,-23.59,;19.43,-23.16,;19.74,-24.67,;21.2,-25.15,;22.35,-24.12,;23.81,-24.61,;22.03,-22.62,;20.56,-22.13,;12.87,-22.13,;12.87,-20.59,;14.12,-19.69,;14.12,-18.15,;15.58,-17.67,;16.49,-18.92,;15.58,-20.16,;11.4,-20.12,;10.5,-21.37,;11.41,-22.6,;10.94,-18.65,;11.98,-17.52,;11.51,-16.05,;10,-15.72,;8.96,-16.86,;7.42,-16.86,;6.95,-18.33,;8.19,-19.23,;9.44,-18.33,)| Show InChI InChI=1S/C25H21N7O2S2/c26-25-23-20(17(9-28-25)13-8-29-32(11-13)14-4-6-15(33)7-5-14)21(19-10-27-12-35-19)22(34-23)16-2-1-3-18-24(16)36-31-30-18/h1-3,8-12,14-15,33H,4-7H2,(H2,26,28)/t14-,15-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265380 ((S)-2-(3-((S)-1-Carboxy-5-(4-bromobenzylamino)pent...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1ccc(Br)cc1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C19H26BrN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438222 (CHEMBL2407757) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc2cnsc12 Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-7-5-17(6-8-29)30-13-16(10-27-30)20-12-26-24(25)22-19(20)9-21(32-22)18-4-2-3-15-11-28-33-23(15)18/h2-4,9-13,17H,5-8H2,1H3,(H2,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438331 (CHEMBL2408615) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(CF)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(28.58,-24.18,;30.05,-23.7,;31.18,-24.73,;32.65,-24.26,;32.97,-22.76,;34.43,-22.29,;34.91,-20.82,;36.45,-20.82,;36.92,-22.28,;35.68,-23.19,;38.39,-22.76,;38.7,-24.28,;40.16,-24.75,;41.31,-23.73,;42.77,-24.21,;40.99,-22.22,;39.52,-21.74,;31.83,-21.74,;31.83,-20.2,;33.08,-19.29,;32.91,-17.76,;30.37,-19.72,;29.46,-20.97,;30.37,-22.21,;29.9,-18.26,;30.94,-17.12,;30.47,-15.65,;28.96,-15.32,;27.93,-16.47,;26.39,-16.47,;25.91,-17.93,;27.15,-18.84,;28.4,-17.93,)| Show InChI InChI=1S/C23H21FN6O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-8H2,(H2,25,26)/t13-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438211 (CHEMBL2407795) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(O)c1 Show InChI InChI=1S/C23H23N5O3/c1-14(29)27-7-5-17(6-8-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(31-22)15-3-2-4-18(30)9-15/h2-4,9-13,17,30H,5-8H2,1H3,(H2,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438220 (CHEMBL2407792) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cccc(c1)[N+]([O-])=O Show InChI InChI=1S/C23H22N6O4/c1-14(30)27-7-5-17(6-8-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(33-22)15-3-2-4-18(9-15)29(31)32/h2-4,9-13,17H,5-8H2,1H3,(H2,24,25)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438316 (CHEMBL2408613) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(c(oc12)-c1cccc2nnsc12)-c1cccnc1 |r,wU:13.14,wD:10.10,(-9.96,-23.67,;-8.48,-23.2,;-7.35,-24.23,;-5.89,-23.75,;-5.57,-22.25,;-4.09,-21.78,;-3.62,-20.31,;-2.08,-20.31,;-1.61,-21.78,;-2.85,-22.68,;-.15,-22.25,;.18,-23.77,;1.64,-24.25,;2.79,-23.22,;4.25,-23.7,;2.47,-21.71,;1,-21.23,;-6.71,-21.23,;-6.7,-19.69,;-8.16,-19.21,;-9.08,-20.46,;-8.17,-21.7,;-8.65,-17.74,;-7.6,-16.61,;-8.07,-15.14,;-9.56,-14.81,;-10.61,-15.96,;-12.15,-15.95,;-12.64,-17.42,;-11.39,-18.33,;-10.14,-17.42,;-5.47,-18.79,;-4.06,-19.42,;-2.82,-18.51,;-2.97,-16.98,;-4.38,-16.35,;-5.63,-17.26,)| Show InChI InChI=1S/C27H23N7O2S/c28-27-25-23(20(13-30-27)16-12-31-34(14-16)17-6-8-18(35)9-7-17)22(15-3-2-10-29-11-15)24(36-25)19-4-1-5-21-26(19)37-33-32-21/h1-5,10-14,17-18,35H,6-9H2,(H2,28,30)/t17-,18-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438221 (CHEMBL2407760) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1csc2cnccc12 Show InChI InChI=1S/C24H22N6O2S/c1-14(31)29-6-3-16(4-7-29)30-12-15(9-28-30)19-10-27-24(25)23-18(19)8-21(32-23)20-13-33-22-11-26-5-2-17(20)22/h2,5,8-13,16H,3-4,6-7H2,1H3,(H2,25,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7 (Homo sapiens (Human))	BDBM50438316 (CHEMBL2408613) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(c(oc12)-c1cccc2nnsc12)-c1cccnc1 |r,wU:13.14,wD:10.10,(-9.96,-23.67,;-8.48,-23.2,;-7.35,-24.23,;-5.89,-23.75,;-5.57,-22.25,;-4.09,-21.78,;-3.62,-20.31,;-2.08,-20.31,;-1.61,-21.78,;-2.85,-22.68,;-.15,-22.25,;.18,-23.77,;1.64,-24.25,;2.79,-23.22,;4.25,-23.7,;2.47,-21.71,;1,-21.23,;-6.71,-21.23,;-6.7,-19.69,;-8.16,-19.21,;-9.08,-20.46,;-8.17,-21.7,;-8.65,-17.74,;-7.6,-16.61,;-8.07,-15.14,;-9.56,-14.81,;-10.61,-15.96,;-12.15,-15.95,;-12.64,-17.42,;-11.39,-18.33,;-10.14,-17.42,;-5.47,-18.79,;-4.06,-19.42,;-2.82,-18.51,;-2.97,-16.98,;-4.38,-16.35,;-5.63,-17.26,)| Show InChI InChI=1S/C27H23N7O2S/c28-27-25-23(20(13-30-27)16-12-31-34(14-16)17-6-8-18(35)9-7-17)22(15-3-2-10-29-11-15)24(36-25)19-4-1-5-21-26(19)37-33-32-21/h1-5,10-14,17-18,35H,6-9H2,(H2,28,30)/t17-,18-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438173 (CHEMBL2407966) Show SMILES CC(=O)N1CCC(CC1)n1cc(cn1)-c1cnc(N)c2oc(cc12)-c1cn[nH]c1 Show InChI InChI=1S/C20H21N7O2/c1-12(28)26-4-2-15(3-5-26)27-11-14(9-25-27)17-10-22-20(21)19-16(17)6-18(29-19)13-7-23-24-8-13/h6-11,15H,2-5H2,1H3,(H2,21,22)(H,23,24)	PDB UniProtKB/SwissProt antibodypedia 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
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4517-22 (2013) Article DOI: 10.1016/j.bmcl.2013.06.053 BindingDB Entry DOI: 10.7270/Q2ZK5J2K
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM103915 (US8562945, 250) Show SMILES CN1C=C[N]2=C1C[N]1(CCCCCCCCCCNC(=S)Nc3ccc(SOON)cc3)CC3=[N](C=CN3C)[Re+]21 |c:2,4,37,t:35| Show InChI InChI=1S/C27H42N8O2S2.Re/c1-33-19-16-29-25(33)21-35(22-26-30-17-20-34(26)2)18-10-8-6-4-3-5-7-9-15-31-27(38)32-23-11-13-24(14-12-23)39-37-36-28;/h11-14,16-17,19-20H,3-10,15,18,21-22,28H2,1-2H3,(H2,31,32,38);/q;+1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	130	n/a	n/a	n/a	n/a	7.4	25
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM103911 (JNK3 inhibitor 8 | US8562945, 246) Show SMILES NOOSc1ccc(NC(=S)NCCCCCCCC[N]23CC4=CC=CC=[N]4[Re+]2[N]2=C(C3)C=CC=C2)cc1 |c:24,26,31,35,37,t:22| Show InChI InChI=1S/C27H36N6O2S2.Re/c28-34-35-37-26-15-13-23(14-16-26)32-27(36)31-19-7-3-1-2-4-10-20-33(21-24-11-5-8-17-29-24)22-25-12-6-9-18-30-25;/h5-6,8-9,11-18H,1-4,7,10,19-22,28H2,(H2,31,32,36);/q;+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	140	n/a	n/a	n/a	n/a	7.4	25
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438325 (CHEMBL2408617) Show SMILES Cn1cc(cn1)-c1cnc(N)c2oc(cc12)-c1csc2cnccc12 Show InChI InChI=1S/C18H13N5OS/c1-23-8-10(5-22-23)13-6-21-18(19)17-12(13)4-15(24-17)14-9-25-16-7-20-3-2-11(14)16/h2-9H,1H3,(H2,19,21)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Glutamate carboxypeptidase 2 (Homo sapiens (Human))	BDBM50265489 ((S)-2-(3-((S)-1-Carboxy-5-(naphthalen-1-ylmethylam...) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNCc1cccc2ccccc12)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C23H29N3O7/c27-20(28)12-11-19(22(31)32)26-23(33)25-18(21(29)30)10-3-4-13-24-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18-19,24H,3-4,10-14H2,(H,27,28)(H,29,30)(H,31,32)(H2,25,26,33)/t18-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	154	n/a	n/a	n/a	n/a	n/a	n/a
Molecular Insight Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Inhibition of [131I]DCIT from PSMA in human LNCAP cells				J Med Chem 52: 347-57 (2009) Article DOI: 10.1021/jm800994j BindingDB Entry DOI: 10.7270/Q2V987ZZ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 7/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (Homo sapiens (Human))	BDBM50438322 (CHEMBL2408612) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2c(C#N)c(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(47.34,-10.13,;48.81,-9.66,;49.94,-10.69,;51.41,-10.21,;51.72,-8.71,;53.19,-8.24,;53.67,-6.77,;55.21,-6.77,;55.68,-8.24,;54.44,-9.14,;57.15,-8.71,;57.46,-10.23,;58.92,-10.71,;60.07,-9.68,;61.53,-10.16,;59.75,-8.17,;58.28,-7.69,;50.59,-7.69,;50.59,-6.15,;51.83,-5.25,;53.07,-4.34,;49.13,-5.68,;48.22,-6.92,;49.13,-8.16,;48.66,-4.21,;49.7,-3.07,;49.23,-1.61,;47.72,-1.28,;46.69,-2.42,;45.15,-2.42,;44.67,-3.88,;45.91,-4.79,;47.16,-3.89,)| Show InChI InChI=1S/C23H19N7O2S/c24-8-16-19-17(12-9-27-30(11-12)13-4-6-14(31)7-5-13)10-26-23(25)21(19)32-20(16)15-2-1-3-18-22(15)33-29-28-18/h1-3,9-11,13-14,31H,4-7H2,(H2,25,26)/t13-,14-	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50438335 (CHEMBL2408610) Show SMILES Nc1ncc(-c2cnn(c2)[C@H]2CC[C@H](O)CC2)c2cc(oc12)-c1cccc2nnsc12 |r,wU:13.14,wD:10.10,(9.91,-9.17,;11.37,-8.7,;12.51,-9.73,;13.97,-9.25,;14.29,-7.76,;15.76,-7.28,;16.23,-5.82,;17.77,-5.82,;18.25,-7.28,;17,-8.19,;19.71,-7.76,;20.03,-9.27,;21.48,-9.75,;22.63,-8.72,;24.1,-9.21,;22.32,-7.22,;20.85,-6.73,;13.16,-6.73,;13.16,-5.19,;11.69,-4.72,;10.79,-5.97,;11.69,-7.2,;11.22,-3.25,;12.26,-2.12,;11.8,-.65,;10.29,-.32,;9.25,-1.47,;7.71,-1.46,;7.23,-2.93,;8.48,-3.83,;9.72,-2.93,)| Show InChI InChI=1S/C22H20N6O2S/c23-22-20-16(8-19(30-20)15-2-1-3-18-21(15)31-27-26-18)17(10-24-22)12-9-25-28(11-12)13-4-6-14(29)7-5-13/h1-3,8-11,13-14,29H,4-7H2,(H2,23,24)/t13-,14-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	160	n/a	n/a	n/a	n/a	n/a	n/a
OSI Pharmaceuticals LLC Curated by ChEMBL					Assay Description Inhibition of aurora B kinase in human HT-29 cells assessed as inhibition of histone H3 S10 phosphorylation				Bioorg Med Chem Lett 23: 4511-6 (2013) Article DOI: 10.1016/j.bmcl.2013.06.054 BindingDB Entry DOI: 10.7270/Q2FN17MJ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM103909 (JNK3 inhibitor 6 | US8562945, 242) Show SMILES NOOSc1ccc(CC[N@@]23CC(=O)O[Re]2[N]2=C(C3)C=CC=C2)cc1 |r,c:17,21,23| Show InChI InChI=1S/C16H19N3O4S.Re/c17-22-23-24-15-6-4-13(5-7-15)8-10-19(12-16(20)21)11-14-3-1-2-9-18-14;/h1-7,9H,8,10-12,17H2,(H,20,21);/q;+1/p-1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	170	n/a	n/a	n/a	n/a	7.4	25
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM103914 (US8562945, 249) Show SMILES NOOSc1ccc(NC(=S)NCCCCCCCC[N@@]23CC(=O)O[Re]2[N]2=C(C3)C=CC=C2)cc1 |r,c:27,31,33| Show InChI InChI=1S/C23H33N5O4S2.Re/c24-31-32-34-21-12-10-19(11-13-21)27-23(33)26-15-6-3-1-2-4-8-16-28(18-22(29)30)17-20-9-5-7-14-25-20;/h5,7,9-14H,1-4,6,8,15-18,24H2,(H,29,30)(H2,26,27,33);/q;+1/p-1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	189	n/a	n/a	n/a	n/a	7.4	25
Molecular Insight Pharmaceuticals, Inc. US Patent					Assay Description Compounds were tested for their ability to inhibit carbonic anhydrase isozymes II and IX in vito.				US Patent US8562945 (2013) BindingDB Entry DOI: 10.7270/Q2XP73KD
					More data for this Ligand-Target Pair

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