Compile Data Set for Download or QSAR

Found 77 hits with Last Name = 'oliver' and Initial = 'k'   

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
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227864 (1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23| Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227864 (1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(C)Oc1cc(F)cc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:25.25,21.20,t:19,TLB:28:27:19.26.20:22.24.23| Show InChI InChI=1S/C26H37FN4O3/c1-17(2)34-25-14-20(27)13-22(15-25)29-26(33)28-21-7-9-30(10-8-21)16-19-11-23-5-4-6-24(12-19)31(23)18(3)32/h11,13-15,17,21,23-24H,4-10,12,16H2,1-3H3,(H2,28,29,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227863 (1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.36,8.9,t:10,TLB:1:3:10.33.9:7.5.6| Show InChI InChI=1S/C24H30F4N4O2/c1-15(33)32-21-3-2-4-22(32)10-16(9-21)14-31-7-5-19(6-8-31)29-23(34)30-20-12-17(24(26,27)28)11-18(25)13-20/h9,11-13,19,21-22H,2-8,10,14H2,1H3,(H2,29,30,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227861 (1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((9-pi...) Show SMILES CC(C)(C)C(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.39,11.12,t:13,TLB:4:6:13.36.12:10.8.9| Show InChI InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227867 (1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(C)Oc1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22| Show InChI InChI=1S/C26H38N4O3/c1-18(2)33-25-9-4-6-22(16-25)28-26(32)27-21-10-12-29(13-11-21)17-20-14-23-7-5-8-24(15-20)30(23)19(3)31/h4,6,9,14,16,18,21,23-24H,5,7-8,10-13,15,17H2,1-3H3,(H2,27,28,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227865 (1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-pi...) Show SMILES CC(C)(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.38,10.11,t:12| Show InChI InChI=1S/C26H34F4N4O2/c1-25(2,3)23(35)34-21-4-5-22(34)11-16(10-21)15-33-8-6-19(7-9-33)31-24(36)32-20-13-17(26(28,29)30)12-18(27)14-20/h10,12-14,19,21-22H,4-9,11,15H2,1-3H3,(H2,31,32,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227862 (1-(1-((8-(cyclopropanecarbonyl)-8-aza-bicyclo[3.2....) Show SMILES Fc1cc(NC(=O)NC2CCN(CC3=CC4CCC(C3)N4C(=O)C3CC3)CC2)cc(c1)C(F)(F)F |w:18.18,15.14,t:13| Show InChI InChI=1S/C25H30F4N4O2/c26-18-11-17(25(27,28)29)12-20(13-18)31-24(35)30-19-5-7-32(8-6-19)14-15-9-21-3-4-22(10-15)33(21)23(34)16-1-2-16/h9,11-13,16,19,21-22H,1-8,10,14H2,(H2,30,31,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50198392 (1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...) Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:34| Show InChI InChI=1S/C24H29F6N3O/c1-22(2)15-4-3-14(20(22)12-15)13-33-7-5-18(6-8-33)31-21(34)32-19-10-16(23(25,26)27)9-17(11-19)24(28,29)30/h3,9-11,15,18,20H,4-8,12-13H2,1-2H3,(H2,31,32,34)/t15-,20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227869 (1-[1-(8-acetyl-8-aza-bicyclo[3.2.1]oct-2-en-3-ylme...) Show SMILES CC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.35,7.8,t:9| Show InChI InChI=1S/C23H28F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h8,10-12,18,20-21H,2-7,9,13H2,1H3,(H2,28,29,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227873 (1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-is...) Show SMILES CC(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11| Show InChI InChI=1S/C25H32F4N4O2/c1-15(2)23(34)33-21-3-4-22(33)10-16(9-21)14-32-7-5-19(6-8-32)30-24(35)31-20-12-17(25(27,28)29)11-18(26)13-20/h9,11-13,15,19,21-22H,3-8,10,14H2,1-2H3,(H2,30,31,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227867 (1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(C)Oc1cccc(NC(=O)NC2CCN(CC3=CC4CCCC(C3)N4C(C)=O)CC2)c1 |w:24.24,20.19,t:18,TLB:27:26:18.25.19:21.23.22| Show InChI InChI=1S/C26H38N4O3/c1-18(2)33-25-9-4-6-22(16-25)28-26(32)27-21-10-12-29(13-11-21)17-20-14-23-7-5-8-24(15-20)30(23)19(3)31/h4,6,9,14,16,18,21,23-24H,5,7-8,10-13,15,17H2,1-3H3,(H2,27,28,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	33	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227863 (1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.36,8.9,t:10,TLB:1:3:10.33.9:7.5.6| Show InChI InChI=1S/C24H30F4N4O2/c1-15(33)32-21-3-2-4-22(32)10-16(9-21)14-31-7-5-19(6-8-31)29-23(34)30-20-12-17(24(26,27)28)11-18(25)13-20/h9,11-13,19,21-22H,2-8,10,14H2,1H3,(H2,29,30,34)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227861 (1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((9-pi...) Show SMILES CC(C)(C)C(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.39,11.12,t:13,TLB:4:6:13.36.12:10.8.9| Show InChI InChI=1S/C27H36F4N4O2/c1-26(2,3)24(36)35-22-5-4-6-23(35)12-17(11-22)16-34-9-7-20(8-10-34)32-25(37)33-21-14-18(27(29,30)31)13-19(28)15-21/h11,13-15,20,22-23H,4-10,12,16H2,1-3H3,(H2,32,33,37)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227868 (1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-((1-pivalo...) Show SMILES CC(C)(C)C(=O)N1CCC(CN2CCC(CC2)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1 Show InChI InChI=1S/C25H34F6N4O2/c1-23(2,3)21(36)35-10-4-16(5-11-35)15-34-8-6-19(7-9-34)32-22(37)33-20-13-17(24(26,27)28)12-18(14-20)25(29,30)31/h12-14,16,19H,4-11,15H2,1-3H3,(H2,32,33,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227862 (1-(1-((8-(cyclopropanecarbonyl)-8-aza-bicyclo[3.2....) Show SMILES Fc1cc(NC(=O)NC2CCN(CC3=CC4CCC(C3)N4C(=O)C3CC3)CC2)cc(c1)C(F)(F)F |w:18.18,15.14,t:13| Show InChI InChI=1S/C25H30F4N4O2/c26-18-11-17(25(27,28)29)12-20(13-18)31-24(35)30-19-5-7-32(8-6-19)14-15-9-21-3-4-22(10-15)33(21)23(34)16-1-2-16/h9,11-13,16,19,21-22H,1-8,10,14H2,(H2,30,31,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227865 (1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-pi...) Show SMILES CC(C)(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:7.38,10.11,t:12| Show InChI InChI=1S/C26H34F4N4O2/c1-25(2,3)23(35)34-21-4-5-22(34)11-16(10-21)15-33-8-6-19(7-9-33)31-24(36)32-20-13-17(26(28,29)30)12-18(27)14-20/h10,12-14,19,21-22H,4-9,11,15H2,1-3H3,(H2,31,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50198394 ((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...) Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8| Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227871 (1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)met...) Show SMILES CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:9.10,7.8,4.35,TLB:1:3:9.8.32:5.6,TEB:10:9:5.6:3| Show InChI InChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227869 (1-[1-(8-acetyl-8-aza-bicyclo[3.2.1]oct-2-en-3-ylme...) Show SMILES CC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.35,7.8,t:9| Show InChI InChI=1S/C23H28F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h8,10-12,18,20-21H,2-7,9,13H2,1H3,(H2,28,29,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227875 (1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-((1-acetyl...) Show SMILES CC(=O)N1CCC(CN2CCC(CC2)NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CC1 Show InChI InChI=1S/C22H28F6N4O2/c1-14(33)32-8-2-15(3-9-32)13-31-6-4-18(5-7-31)29-20(34)30-19-11-16(21(23,24)25)10-17(12-19)22(26,27)28/h10-12,15,18H,2-9,13H2,1H3,(H2,29,30,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227873 (1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(1-((8-is...) Show SMILES CC(C)C(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11| Show InChI InChI=1S/C25H32F4N4O2/c1-15(2)23(34)33-21-3-4-22(33)10-16(9-21)14-32-7-5-19(6-8-32)30-24(35)31-20-12-17(25(27,28)29)11-18(26)13-20/h9,11-13,15,19,21-22H,3-8,10,14H2,1-2H3,(H2,30,31,35)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227874 (3-{4-[3-(3-fluoro-5-trifluoromethyl-phenyl)-ureido...) Show SMILES CCOC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11| Show InChI InChI=1S/C24H30F4N4O3/c1-2-35-23(34)32-20-3-4-21(32)10-15(9-20)14-31-7-5-18(6-8-31)29-22(33)30-19-12-16(24(26,27)28)11-17(25)13-19/h9,11-13,18,20-21H,2-8,10,14H2,1H3,(H2,29,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of muscarinic M1 receptor				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227870 (1-(1-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1CCC(CC1)NC(=O)Nc1cccc(c1)C(C)=O)C2 |t:10,TLB:1:3:10.31.9:7.5.6| Show InChI InChI=1S/C25H34N4O3/c1-17(30)20-5-3-6-22(15-20)27-25(32)26-21-9-11-28(12-10-21)16-19-13-23-7-4-8-24(14-19)29(23)18(2)31/h3,5-6,13,15,21,23-24H,4,7-12,14,16H2,1-2H3,(H2,26,27,32)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 1A (Homo sapiens (Human))	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of 5HT1A receptor				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of muscarinic M2 receptor				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50198392 (1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...) Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:34| Show InChI InChI=1S/C24H29F6N3O/c1-22(2)15-4-3-14(20(22)12-15)13-33-7-5-18(6-8-33)31-21(34)32-19-10-16(23(25,26)27)9-17(11-19)24(28,29)30/h3,9-11,15,18,20H,4-8,12-13H2,1-2H3,(H2,31,32,34)/t15-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50198394 ((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...) Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8| Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50198394 ((E)-1-(1-(cyclooctenylmethyl)piperidin-4-yl)-3-(na...) Show SMILES O=C(NC1CCN(C\C2=C\CCCCCC2)CC1)Nc1ccc2ccccc2c1 |t:8| Show InChI InChI=1S/C25H33N3O/c29-25(27-24-13-12-21-10-6-7-11-22(21)18-24)26-23-14-16-28(17-15-23)19-20-8-4-2-1-3-5-9-20/h6-8,10-13,18,23H,1-5,9,14-17,19H2,(H2,26,27,29)/b20-8+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227871 (1-(1-((8-acetyl-8-aza-bicyclo[3.2.1]octan-3-yl)met...) Show SMILES CC(=O)N1C2CCC1CC(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:9.10,7.8,4.35,TLB:1:3:9.8.32:5.6,TEB:10:9:5.6:3| Show InChI InChI=1S/C23H30F4N4O2/c1-14(32)31-20-2-3-21(31)9-15(8-20)13-30-6-4-18(5-7-30)28-22(33)29-19-11-16(23(25,26)27)10-17(24)12-19/h10-12,15,18,20-21H,2-9,13H2,1H3,(H2,28,29,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Mus musculus)	BDBM50227874 (3-{4-[3-(3-fluoro-5-trifluoromethyl-phenyl)-ureido...) Show SMILES CCOC(=O)N1C2CCC1C=C(CN1CCC(CC1)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:6.37,9.10,t:11| Show InChI InChI=1S/C24H30F4N4O3/c1-2-35-23(34)32-20-3-4-21(32)10-15(9-20)14-31-7-5-18(6-8-31)29-22(33)30-19-12-16(24(26,27)28)11-17(25)13-19/h9,11-13,18,20-21H,2-8,10,14H2,1H3,(H2,29,30,33)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at mouse CXCR3				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
C-X-C chemokine receptor type 3 (Homo sapiens (Human))	BDBM50227872 (1-(3,5-bis-trifluoromethyl-phenyl)-3-{1-[2-(1,1-di...) Show SMILES FC(F)(F)c1cc(NC(=O)NC2CCN(CCC3CCS(=O)(=O)C3)CC2)cc(c1)C(F)(F)F |w:17.16| Show InChI InChI=1S/C20H25F6N3O3S/c21-19(22,23)14-9-15(20(24,25)26)11-17(10-14)28-18(30)27-16-2-6-29(7-3-16)5-1-13-4-8-33(31,32)12-13/h9-11,13,16H,1-8,12H2,(H2,27,28,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Antagonist activity at human CXCR3 by [35S]GTPgammaS binding assay				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of muscarinic M3 receptor				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 5A (Homo sapiens (Human))	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of 5HT5A receptor				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50198392 (1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(((1R,5S)-...) Show SMILES CC1(C)[C@@H]2C[C@H]1C(CN1CCC(CC1)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)=CC2 |c:34| Show InChI InChI=1S/C24H29F6N3O/c1-22(2)15-4-3-14(20(22)12-15)13-33-7-5-18(6-8-33)31-21(34)32-19-10-16(23(25,26)27)9-17(11-19)24(28,29)30/h3,9-11,15,18,20H,4-8,12-13H2,1-2H3,(H2,31,32,34)/t15-,20-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50227866 (1-(8-((9-acetyl-9-aza-bicyclo[3.3.1]non-2-en-3-yl)...) Show SMILES CC(=O)N1C2CCCC1C=C(CN1C3CCC1CC(C3)NC(=O)Nc1cc(F)cc(c1)C(F)(F)F)C2 |w:4.39,8.9,18.22,13.14,16.16,t:10,TLB:1:3:10.35.9:7.5.6,TEB:20:18:12:14.15| Show InChI InChI=1S/C26H32F4N4O2/c1-15(35)34-23-3-2-4-24(34)8-16(7-23)14-33-21-5-6-22(33)13-20(12-21)32-25(36)31-19-10-17(26(28,29)30)9-18(27)11-19/h7,9-11,20-24H,2-6,8,12-14H2,1H3,(H2,31,32,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
UCB Inflammation Discovery Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 18: 147-51 (2008) Article DOI: 10.1016/j.bmcl.2007.10.109 BindingDB Entry DOI: 10.7270/Q2MC8ZRG
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103940 (US10399973, Example 7 | US8569338, 7 | US9035066, ...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1 Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	25
Proximagen Ltd. US Patent					Assay Description All assays were performed in room temperature with purified recombinantly expressed human SSAO. The enzyme activity was measured with benzylamine as...				US Patent US8569338 (2013) BindingDB Entry DOI: 10.7270/Q2P849J0
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103940 (US10399973, Example 7 | US8569338, 7 | US9035066, ...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1 Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	34	n/a	n/a	n/a	n/a	7.4	n/a
Proximagen Limited US Patent					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				US Patent US9035066 (2015) BindingDB Entry DOI: 10.7270/Q2G15ZKD
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103940 (US10399973, Example 7 | US8569338, 7 | US9035066, ...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1 Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	34	n/a	n/a	n/a	n/a	7.4	n/a
Proximagen Limited US Patent					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				US Patent US9493457 (2016) BindingDB Entry DOI: 10.7270/Q2MK6BSS
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103940 (US10399973, Example 7 | US8569338, 7 | US9035066, ...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1 Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				J Med Chem 51: 4986-99 (2008) BindingDB Entry DOI: 10.7270/Q2348NQ7
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103940 (US10399973, Example 7 | US8569338, 7 | US9035066, ...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCc1cccnc1 Show InChI InChI=1S/C16H20N4O2/c1-11(2)15-14-13(18-10-19-14)5-7-20(15)16(21)22-9-12-4-3-6-17-8-12/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,18,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	34	n/a	n/a	n/a	n/a	n/a	n/a
BENEVOLENTAI CAMBRIDGE LIMITED US Patent					Assay Description All assays were performed in room temperature with purified recombinantly expressed human SSAO. Enzyme was prepared essentially as described in Öhman...				US Patent US10399973 (2019) BindingDB Entry DOI: 10.7270/Q2PR7ZCK
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103941 (US10399973, Example 14 | US8569338, 14 | US9035066...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1 Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
BENEVOLENTAI CAMBRIDGE LIMITED US Patent					Assay Description All assays were performed in room temperature with purified recombinantly expressed human SSAO. Enzyme was prepared essentially as described in Öhman...				US Patent US10399973 (2019) BindingDB Entry DOI: 10.7270/Q2PR7ZCK
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103941 (US10399973, Example 14 | US8569338, 14 | US9035066...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1 Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	25
Proximagen Ltd. US Patent					Assay Description All assays were performed in room temperature with purified recombinantly expressed human SSAO. The enzyme activity was measured with benzylamine as...				US Patent US8569338 (2013) BindingDB Entry DOI: 10.7270/Q2P849J0
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103941 (US10399973, Example 14 | US8569338, 14 | US9035066...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1 Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				J Med Chem 51: 4986-99 (2008) BindingDB Entry DOI: 10.7270/Q2348NQ7
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103941 (US10399973, Example 14 | US8569338, 14 | US9035066...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1 Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	48	n/a	n/a	n/a	n/a	7.4	n/a
Proximagen Limited US Patent					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				US Patent US9035066 (2015) BindingDB Entry DOI: 10.7270/Q2G15ZKD
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103941 (US10399973, Example 14 | US8569338, 14 | US9035066...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCCOc1ccccc1 Show InChI InChI=1S/C18H23N3O3/c1-13(2)17-16-15(19-12-20-16)8-9-21(17)18(22)24-11-10-23-14-6-4-3-5-7-14/h3-7,12-13,17H,8-11H2,1-2H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	48	n/a	n/a	n/a	n/a	7.4	n/a
Proximagen Limited US Patent					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				US Patent US9493457 (2016) BindingDB Entry DOI: 10.7270/Q2MK6BSS
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103942 (US10399973, Example 17 | US8569338, 24 | US9035066...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCC1CCOC1 Show InChI InChI=1S/C15H23N3O3/c1-10(2)14-13-12(16-9-17-13)3-5-18(14)15(19)21-8-11-4-6-20-7-11/h9-11,14H,3-8H2,1-2H3,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	91	n/a	n/a	n/a	n/a	n/a	n/a
Astex					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				J Med Chem 51: 4986-99 (2008) BindingDB Entry DOI: 10.7270/Q2348NQ7
					More data for this Ligand-Target Pair
Membrane primary amine oxidase (Homo sapiens (Human))	BDBM103942 (US10399973, Example 17 | US8569338, 24 | US9035066...) Show SMILES CC(C)C1N(CCc2nc[nH]c12)C(=O)OCC1CCOC1 Show InChI InChI=1S/C15H23N3O3/c1-10(2)14-13-12(16-9-17-13)3-5-18(14)15(19)21-8-11-4-6-20-7-11/h9-11,14H,3-8H2,1-2H3,(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	91	n/a	n/a	n/a	n/a	7.4	n/a
Proximagen Limited US Patent					Assay Description Briefly, test compounds were dissolved in dimethyl sulfoxide (DMSO) to a concentration of 10 mM. Dose-response measurements were assayed by either cr...				US Patent US9493457 (2016) BindingDB Entry DOI: 10.7270/Q2MK6BSS
					More data for this Ligand-Target Pair

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