Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50000294   

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
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50245492 (CHEMBL4082554) Show SMILES [H][C@@]12C[C@@]([H])(C=C1)[C@@H]([C@@H]2NS(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1)C(=O)NO |r,c:5| Show InChI InChI=1S/C25H25N3O5S/c1-15-12-18(21-4-2-3-5-22(21)26-15)14-33-19-8-10-20(11-9-19)34(31,32)28-24-17-7-6-16(13-17)23(24)25(29)27-30/h2-12,16-17,23-24,28,30H,13-14H2,1H3,(H,27,29)/t16-,17+,23+,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant TACE catalytic domain (unknown origin) using pro-TNFalpha peptide Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins ...				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50236621 (CHEMBL4078142) Show SMILES Cc1cc(COc2ccc(cc2)S(=O)(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)c2ccccc2n1 |r| Show InChI InChI=1S/C23H25N3O5S/c1-15-13-16(19-5-2-3-7-21(19)24-15)14-31-17-9-11-18(12-10-17)32(29,30)26-22-8-4-6-20(22)23(27)25-28/h2-3,5,7,9-13,20,22,26,28H,4,6,8,14H2,1H3,(H,25,27)/t20-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant TACE catalytic domain (unknown origin) using pro-TNFalpha peptide Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins ...				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 5 (Homo sapiens (Human))	BDBM50245498 (CHEMBL4083562) Show SMILES CC(n1cnnc1-c1nc(NC(=O)c2cc(c(cn2)N2CCCCC2)-n2cnc(c2)C2CC2)cs1)C(F)(F)F Show InChI InChI=1S/C25H26F3N9OS/c1-15(25(26,27)28)37-14-31-34-22(37)24-33-21(12-39-24)32-23(38)17-9-19(36-11-18(30-13-36)16-5-6-16)20(10-29-17)35-7-3-2-4-8-35/h9-16H,2-8H2,1H3,(H,32,38)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of recombinant human ASK1 using STK3 peptide as substrate incubated for 30 mins followed by ATP addition measured for 3 hrs by TR-FRET ass...				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245482 (CHEMBL4069275) Show SMILES Cc1cc(COc2ccc-3c(CCn4c-3cc(OCC3COc5ncccc5O3)cc4=O)c2)nn1C Show InChI InChI=1S/C27H26N4O5/c1-17-10-19(29-30(17)2)14-33-20-5-6-23-18(11-20)7-9-31-24(23)12-21(13-26(31)32)34-15-22-16-35-27-25(36-22)4-3-8-28-27/h3-6,8,10-13,22H,7,9,14-16H2,1-2H3	PDB UniProtKB/SwissProt 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
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245491 (CHEMBL4098028) Show SMILES Cc1noc(COc2ccc-3c(CCn4c-3cc(OCC3COc5ncccc5O3)cc4=O)c2)n1 Show InChI InChI=1S/C25H22N4O6/c1-15-27-23(35-28-15)14-32-17-4-5-20-16(9-17)6-8-29-21(20)10-18(11-24(29)30)31-12-19-13-33-25-22(34-19)3-2-7-26-25/h2-5,7,9-11,19H,6,8,12-14H2,1H3	PDB UniProtKB/SwissProt 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
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245499 (CHEMBL4085616) Show SMILES O=c1cc(OCC2COc3ncccc3O2)cc2-c3ccc(cc3CCn12)-c1cccnc1 Show InChI InChI=1S/C26H21N3O4/c30-25-13-20(31-15-21-16-32-26-24(33-21)4-2-9-28-26)12-23-22-6-5-17(19-3-1-8-27-14-19)11-18(22)7-10-29(23)25/h1-6,8-9,11-14,21H,7,10,15-16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245479 (CHEMBL4103552) Show SMILES O=c1cc(OCC2COc3ncccc3O2)cc2-c3ccc(cc3CCn12)-c1ccc2[nH]ncc2c1 Show InChI InChI=1S/C28H22N4O4/c33-27-13-21(34-15-22-16-35-28-26(36-22)2-1-8-29-28)12-25-23-5-3-17(10-19(23)7-9-32(25)27)18-4-6-24-20(11-18)14-30-31-24/h1-6,8,10-14,22H,7,9,15-16H2,(H,30,31)	PDB UniProtKB/SwissProt 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
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245494 (CHEMBL4080004) Show SMILES O=c1cc(OCC2COc3ncccc3O2)cc2-c3ccc(cc3CCn12)-c1cncnc1 Show InChI InChI=1S/C25H20N4O4/c30-24-10-19(31-13-20-14-32-25-23(33-20)2-1-6-28-25)9-22-21-4-3-16(18-11-26-15-27-12-18)8-17(21)5-7-29(22)24/h1-4,6,8-12,15,20H,5,7,13-14H2	PDB UniProtKB/SwissProt 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
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245481 (CHEMBL4060589) Show SMILES O=c1cc(OCC2COc3ncccc3O2)cc2-c3ccc(cc3CCn12)C#Cc1ccncn1 Show InChI InChI=1S/C27H20N4O4/c32-26-14-21(33-15-22-16-34-27-25(35-22)2-1-9-29-27)13-24-23-6-4-18(12-19(23)8-11-31(24)26)3-5-20-7-10-28-17-30-20/h1-2,4,6-7,9-10,12-14,17,22H,8,11,15-16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245480 (CHEMBL4082477) Show SMILES NC(=O)c1cccc(c1)-c1ccc-2c(CCn3c-2cc(OCC2COc4ncccc4O2)cc3=O)c1 Show InChI InChI=1S/C28H23N3O5/c29-27(33)20-4-1-3-17(12-20)18-6-7-23-19(11-18)8-10-31-24(23)13-21(14-26(31)32)34-15-22-16-35-28-25(36-22)5-2-9-30-28/h1-7,9,11-14,22H,8,10,15-16H2,(H2,29,33)	PDB UniProtKB/SwissProt 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
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
G-protein coupled receptor 84 (Homo sapiens (Human))	BDBM50245516 (CHEMBL4090321) Show SMILES OCCC#Cc1ccc-2c(CCn3c-2cc(OCC2COc4ncccc4O2)cc3=O)c1 Show InChI InChI=1S/C25H22N2O5/c28-11-2-1-4-17-6-7-21-18(12-17)8-10-27-22(21)13-19(14-24(27)29)30-15-20-16-31-25-23(32-20)5-3-9-26-25/h3,5-7,9,12-14,20,28H,2,8,10-11,15-16H2	PDB UniProtKB/SwissProt 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
Taipei Medical University Curated by ChEMBL					Assay Description Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50245493 (CHEMBL4092255) Show SMILES COc1ccc2c(O[C@@H]3C[C@@H](N(C[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C3)C(=O)N[C@@H](CC3CC3)C(=O)C(=O)NC3CC3)nccc2c1 |r| Show InChI InChI=1S/C36H52N6O6/c1-35(2,3)29(40-34(46)41-36(4,5)6)20-42-19-25(48-33-26-13-12-24(47-7)17-22(26)14-15-37-33)18-28(42)31(44)39-27(16-21-8-9-21)30(43)32(45)38-23-10-11-23/h12-15,17,21,23,25,27-29H,8-11,16,18-20H2,1-7H3,(H,38,45)(H,39,44)(H2,40,41,46)/t25-,27+,28-,29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Taipei Medical University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin B using Boc-Leu-Arg-Arg-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 3...				J Med Chem 60: 527-553 (2017) Article DOI: 10.1021/acs.jmedchem.6b00935 BindingDB Entry DOI: 10.7270/Q29C70V2
					More data for this Ligand-Target Pair