Compile Data Set for Download or QSAR

Found 764 hits with Last Name = 'shimizu' 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
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50010960 ((E)-7-Phenyl-7-pyridin-3-yl-hept-6-enoic acid | 7-...) Show SMILES OC(=O)CCCC\C=C(/c1ccccc1)c1cccnc1 Show InChI InChI=1S/C18H19NO2/c20-18(21)12-6-2-5-11-17(15-8-3-1-4-9-15)16-10-7-13-19-14-16/h1,3-4,7-11,13-14H,2,5-6,12H2,(H,20,21)/b17-11+	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.890	n/a	n/a	n/a	n/a	n/a	n/a
Nikken Chemicals Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.				Bioorg Med Chem Lett 12: 341-4 (2002) BindingDB Entry DOI: 10.7270/Q2ST7P56
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50026486 ((Z)-7-Phenyl-7-pyridin-3-yl-hept-6-enoic acid | 7-...) Show SMILES OC(=O)CCCC\C=C(\c1ccccc1)c1cccnc1 Show InChI InChI=1S/C18H19NO2/c20-18(21)12-6-2-5-11-17(15-8-3-1-4-9-15)16-10-7-13-19-14-16/h1,3-4,7-11,13-14H,2,5-6,12H2,(H,20,21)/b17-11-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Nikken Chemicals Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]				Bioorg Med Chem Lett 12: 771-4 (2002) BindingDB Entry DOI: 10.7270/Q23X85ZH
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261482 (US10011568, Ex. No. 5 | US9708266, 5) Show SMILES CN(C(=O)C(C)(CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;6.31,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-10-24(34)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-29(44)45)41-16-28(26)42(3)30(46)31(2,17-43)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h8-10,12-16,19-20,43H,4-7,11,17H2,1-3H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261482 (US10011568, Ex. No. 5 | US9708266, 5) Show SMILES CN(C(=O)C(C)(CO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;6.31,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-10-24(34)8-9-25(18)26-15-27(20-6-4-19(5-7-20)11-29(44)45)41-16-28(26)42(3)30(46)31(2,17-43)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h8-10,12-16,19-20,43H,4-7,11,17H2,1-3H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50110458 (5-(Phenyl-pyridin-3-yl-methyleneaminooxy)-pentanoi...) Show SMILES CCOC(=O)CCCCO\N=C(/c1ccccc1)c1cccnc1 Show InChI InChI=1S/C19H22N2O3/c1-2-23-18(22)12-6-7-14-24-21-19(16-9-4-3-5-10-16)17-11-8-13-20-15-17/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/b21-19+	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Nikken Chemicals Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes [reduced formation of TXB2 from prostaglandin H2(PGH2)]				Bioorg Med Chem Lett 12: 771-4 (2002) BindingDB Entry DOI: 10.7270/Q23X85ZH
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50109140 (5-[1-Phenyl-1-pyridin-3-yl-meth-(Z)-ylideneaminoox...) Show SMILES CCOC(=O)CCCCO\N=C(\c1ccccc1)c1cccnc1 Show InChI InChI=1S/C19H22N2O3/c1-2-23-18(22)12-6-7-14-24-21-19(16-9-4-3-5-10-16)17-11-8-13-20-15-17/h3-5,8-11,13,15H,2,6-7,12,14H2,1H3/b21-19-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Nikken Chemicals Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.				Bioorg Med Chem Lett 12: 341-4 (2002) BindingDB Entry DOI: 10.7270/Q2ST7P56
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261483 (US10011568, Ex. No. 6 | US9708266, 6) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(O)(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-11-23(34)5-6-24(18)25-15-26(19-7-9-31(46,10-8-19)16-28(43)44)41-17-27(25)42(4)29(45)30(2,3)20-12-21(32(35,36)37)14-22(13-20)33(38,39)40/h5-6,11-15,17,19,46H,7-10,16H2,1-4H3,(H,43,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261483 (US10011568, Ex. No. 6 | US9708266, 6) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(O)(CC(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O4/c1-18-11-23(34)5-6-24(18)25-15-26(19-7-9-31(46,10-8-19)16-28(43)44)41-17-27(25)42(4)29(45)30(2,3)20-12-21(32(35,36)37)14-22(13-20)33(38,39)40/h5-6,11-15,17,19,46H,7-10,16H2,1-4H3,(H,43,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50109134 (5-[1-Pyridin-3-yl-1-{3-[(3-pyridin-3-yl-1H-pyrrolo...) Show SMILES CCOC(=O)CCCCO\N=C(/c1cccnc1)c1cccc(NC(=O)c2ccn3C(SCc23)c2cccnc2)c1 Show InChI InChI=1S/C31H31N5O4S/c1-2-39-28(37)12-3-4-17-40-35-29(23-9-6-14-32-19-23)22-8-5-11-25(18-22)34-30(38)26-13-16-36-27(26)21-41-31(36)24-10-7-15-33-20-24/h5-11,13-16,18-20,31H,2-4,12,17,21H2,1H3,(H,34,38)/b35-29-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Nikken Chemicals Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.				Bioorg Med Chem Lett 12: 341-4 (2002) BindingDB Entry DOI: 10.7270/Q2ST7P56
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM292016 (US10100030, Example 11) Show SMILES C[C@H](C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O |r| Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)/t19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.32	n/a	n/a	n/a	n/a	7.4	60
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261478 (US10011568, Ex. No. 1 | US9708266, 1) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O |(.67,1.92,;.67,.38,;2,-.39,;2,-1.93,;3.33,.38,;2.56,1.72,;4.1,1.72,;4.67,-.39,;4.67,-1.93,;6,-2.7,;7.34,-1.93,;7.34,-.39,;6,.38,;8.67,.38,;10,-.39,;8.67,1.92,;10,1.15,;6,-4.24,;7.34,-5.01,;4.67,-5.01,;6,-5.78,;-.67,-.39,;-.67,-1.93,;-2,-2.7,;-3.33,-1.93,;-3.33,-.39,;-2,.38,;-2,1.92,;-.67,2.69,;-.67,4.23,;-2,5,;-2,6.54,;-3.33,4.23,;-3.33,2.69,;-4.67,1.92,;-4.67,-2.7,;-6,-1.93,;-7.34,-2.7,;-7.34,-4.23,;-6,-5,;-4.67,-4.23,;-8.67,-5.01,;-10,-4.24,;-8.67,-6.54,)| Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.45	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261478 (US10011568, Ex. No. 1 | US9708266, 1) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CC1)C(O)=O |(.67,1.92,;.67,.38,;2,-.39,;2,-1.93,;3.33,.38,;2.56,1.72,;4.1,1.72,;4.67,-.39,;4.67,-1.93,;6,-2.7,;7.34,-1.93,;7.34,-.39,;6,.38,;8.67,.38,;10,-.39,;8.67,1.92,;10,1.15,;6,-4.24,;7.34,-5.01,;4.67,-5.01,;6,-5.78,;-.67,-.39,;-.67,-1.93,;-2,-2.7,;-3.33,-1.93,;-3.33,-.39,;-2,.38,;-2,1.92,;-.67,2.69,;-.67,4.23,;-2,5,;-2,6.54,;-3.33,4.23,;-3.33,2.69,;-4.67,1.92,;-4.67,-2.7,;-6,-1.93,;-7.34,-2.7,;-7.34,-4.23,;-6,-5,;-4.67,-4.23,;-8.67,-5.01,;-10,-4.24,;-8.67,-6.54,)| Show InChI InChI=1S/C32H31F7N2O3/c1-17-11-23(33)9-10-24(17)25-15-26(18-5-7-19(8-6-18)28(42)43)40-16-27(25)41(4)29(44)30(2,3)20-12-21(31(34,35)36)14-22(13-20)32(37,38)39/h9-16,18-19H,5-8H2,1-4H3,(H,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.45	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261490 (US10011568, Ex. No. 13 | US9708266, 13) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,wD:38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-6.67,-3.08,;-5.33,-2.31,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.62	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261490 (US10011568, Ex. No. 13 | US9708266, 13) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,wD:38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-6.67,-3.08,;-5.33,-2.31,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.62	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261484 (US10011568, Ex. No. 7 | US9708266, 7) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC2(CC2C(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H33F7N2O3/c1-18-11-23(35)5-6-24(18)25-15-27(19-7-9-32(10-8-19)16-26(32)29(44)45)42-17-28(25)43(4)30(46)31(2,3)20-12-21(33(36,37)38)14-22(13-20)34(39,40)41/h5-6,11-15,17,19,26H,7-10,16H2,1-4H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.63	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261484 (US10011568, Ex. No. 7 | US9708266, 7) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC2(CC2C(O)=O)CC1 |(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-6.67,-6.16,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C34H33F7N2O3/c1-18-11-23(35)5-6-24(18)25-15-27(19-7-9-32(10-8-19)16-26(32)29(44)45)42-17-28(25)43(4)30(46)31(2,3)20-12-21(33(36,37)38)14-22(13-20)34(39,40)41/h5-6,11-15,17,19,26H,7-10,16H2,1-4H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.63	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM158057 (US9023882, 356) Show SMILES OC(=O)c1ccc(cc1O)-n1cc(C#N)c(c1)-c1ccco1 Show InChI InChI=1S/C16H10N2O4/c17-7-10-8-18(9-13(10)15-2-1-5-22-15)11-3-4-12(16(20)21)14(19)6-11/h1-6,8-9,19H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261479 (US10011568, Ex. No. 2 | US9708266, 2) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CCC(O)=O)CC1 |(2,1.93,;2,.38,;3.33,-.38,;3.33,-1.93,;4.67,.38,;3.9,1.72,;5.44,1.72,;6,-.38,;6,-1.93,;7.34,-2.69,;8.67,-1.93,;8.67,-.38,;7.34,.38,;10,.38,;11.34,-.38,;10,1.93,;11.34,1.15,;7.34,-4.23,;8.67,-5,;6,-5,;7.34,-5.78,;.67,-.38,;.67,-1.93,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-.67,.38,;-.67,1.93,;.67,2.69,;.67,4.23,;-.67,5,;-.67,6.54,;-2,4.23,;-2,2.69,;-3.33,1.93,;-3.33,-2.69,;-4.67,-1.93,;-6,-2.69,;-6,-4.23,;-7.34,-5,;-8.67,-4.23,;-10,-5,;-11.34,-4.23,;-10,-6.54,;-4.67,-5,;-3.33,-4.23,)| Show InChI InChI=1S/C34H35F7N2O3/c1-19-13-25(35)10-11-26(19)27-17-28(21-8-5-20(6-9-21)7-12-30(44)45)42-18-29(27)43(4)31(46)32(2,3)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-11,13-18,20-21H,5-9,12H2,1-4H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.78	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261479 (US10011568, Ex. No. 2 | US9708266, 2) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCC(CCC(O)=O)CC1 |(2,1.93,;2,.38,;3.33,-.38,;3.33,-1.93,;4.67,.38,;3.9,1.72,;5.44,1.72,;6,-.38,;6,-1.93,;7.34,-2.69,;8.67,-1.93,;8.67,-.38,;7.34,.38,;10,.38,;11.34,-.38,;10,1.93,;11.34,1.15,;7.34,-4.23,;8.67,-5,;6,-5,;7.34,-5.78,;.67,-.38,;.67,-1.93,;-.67,-2.69,;-2,-1.93,;-2,-.38,;-.67,.38,;-.67,1.93,;.67,2.69,;.67,4.23,;-.67,5,;-.67,6.54,;-2,4.23,;-2,2.69,;-3.33,1.93,;-3.33,-2.69,;-4.67,-1.93,;-6,-2.69,;-6,-4.23,;-7.34,-5,;-8.67,-4.23,;-10,-5,;-11.34,-4.23,;-10,-6.54,;-4.67,-5,;-3.33,-4.23,)| Show InChI InChI=1S/C34H35F7N2O3/c1-19-13-25(35)10-11-26(19)27-17-28(21-8-5-20(6-9-21)7-12-30(44)45)42-18-29(27)43(4)31(46)32(2,3)22-14-23(33(36,37)38)16-24(15-22)34(39,40)41/h10-11,13-18,20-21H,5-9,12H2,1-4H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.78	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50109124 (5-[1-(3-{[4-(2-Methyl-imidazo[4,5-c]pyridin-1-ylme...) Show SMILES Cc1nc2cnccc2n1Cc1ccc(cc1)S(=O)(=O)NCc1cccc(c1)C(=N/OCCCCC(O)=O)\c1cccnc1 Show InChI InChI=1S/C32H32N6O5S/c1-23-36-29-21-34-16-14-30(29)38(23)22-24-10-12-28(13-11-24)44(41,42)35-19-25-6-4-7-26(18-25)32(27-8-5-15-33-20-27)37-43-17-3-2-9-31(39)40/h4-8,10-16,18,20-21,35H,2-3,9,17,19,22H2,1H3,(H,39,40)/b37-32+	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Nikken Chemicals Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.				Bioorg Med Chem Lett 12: 341-4 (2002) BindingDB Entry DOI: 10.7270/Q2ST7P56
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157874 (US9023882, 147) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C#N)c(c1)-c1cccc(O)c1 Show InChI InChI=1S/C18H12N2O3/c19-9-14-10-20(15-6-4-12(5-7-15)18(22)23)11-17(14)13-2-1-3-16(21)8-13/h1-8,10-11,21H,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157887 (US9023882, 160) Show SMILES OC(=O)COc1ccc(cc1)-c1cn(cc1C#N)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C20H14N2O5/c21-9-15-10-22(16-5-1-14(2-6-16)20(25)26)11-18(15)13-3-7-17(8-4-13)27-12-19(23)24/h1-8,10-11H,12H2,(H,23,24)(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261480 (US10011568, Ex. No. 3 | US9708266, 3) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCCC(CC(O)=O)C1 Show InChI InChI=1S/C33H33F7N2O3/c1-18-10-24(34)8-9-25(18)26-16-27(20-7-5-6-19(11-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h8-10,13-17,19-20H,5-7,11-12H2,1-4H3,(H,43,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261480 (US10011568, Ex. No. 3 | US9708266, 3) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1CCCC(CC(O)=O)C1 Show InChI InChI=1S/C33H33F7N2O3/c1-18-10-24(34)8-9-25(18)26-16-27(20-7-5-6-19(11-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h8-10,13-17,19-20H,5-7,11-12H2,1-4H3,(H,43,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM292006 (US10100030, Example 1) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1 Show InChI InChI=1S/C32H32F7N3O3/c1-18-11-23(33)5-6-24(18)25-16-27(42-9-7-19(8-10-42)12-28(43)44)40-17-26(25)41(4)29(45)30(2,3)20-13-21(31(34,35)36)15-22(14-20)32(37,38)39/h5-6,11,13-17,19H,7-10,12H2,1-4H3,(H,43,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.11	n/a	n/a	n/a	n/a	7.4	60
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261491 (US10011568, Ex. No. 14 | US9708266, 14) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.21	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261491 (US10011568, Ex. No. 14 | US9708266, 14) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1 |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;,-2.31,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,)| Show InChI InChI=1S/C33H33F7N2O3/c1-18-11-24(34)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(43)44)41-17-28(26)42(4)30(45)31(2,3)21-13-22(32(35,36)37)15-23(14-21)33(38,39)40/h9-11,13-17,19-20H,5-8,12H2,1-4H3,(H,43,44)/t19-,20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.21	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM292013 (US10100030, Example 8) Show SMILES CC(C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.25	n/a	n/a	n/a	n/a	7.4	60
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157944 (US9023882, 233) Show SMILES CC(C)COc1cn(cc1C#N)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C16H16N2O3/c1-11(2)10-21-15-9-18(8-13(15)7-17)14-5-3-12(4-6-14)16(19)20/h3-6,8-9,11H,10H2,1-2H3,(H,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261481 (US10011568, Ex. No. 4 | US9708266, 4) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1(C)CCCC(CC(O)=O)C1 Show InChI InChI=1S/C34H35F7N2O3/c1-19-11-24(35)8-9-25(19)26-16-28(32(4)10-6-7-20(17-32)12-29(44)45)42-18-27(26)43(5)30(46)31(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h8-9,11,13-16,18,20H,6-7,10,12,17H2,1-5H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.35	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261481 (US10011568, Ex. No. 4 | US9708266, 4) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)C1(C)CCCC(CC(O)=O)C1 Show InChI InChI=1S/C34H35F7N2O3/c1-19-11-24(35)8-9-25(19)26-16-28(32(4)10-6-7-20(17-32)12-29(44)45)42-18-27(26)43(5)30(46)31(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h8-9,11,13-16,18,20H,6-7,10,12,17H2,1-5H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.35	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261486 (US10011568, Ex. No. 9 | US9708266, 9) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1 |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;,-1.54,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,)| Show InChI InChI=1S/C33H34F6N2O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(42)43)40-18-28(26)41(4)30(44)31(2,3)22-14-23(32(34,35)36)16-24(15-22)33(37,38)39/h5-8,14-18,20-21H,9-13H2,1-4H3,(H,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.35	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261486 (US10011568, Ex. No. 9 | US9708266, 9) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1 |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;,-1.54,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,)| Show InChI InChI=1S/C33H34F6N2O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(42)43)40-18-28(26)41(4)30(44)31(2,3)22-14-23(32(34,35)36)16-24(15-22)33(37,38)39/h5-8,14-18,20-21H,9-13H2,1-4H3,(H,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.35	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261497 (US10011568, Ex. No. 21 | US9708266, 21) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1)C#N |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)/t19-,20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.36	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261497 (US10011568, Ex. No. 21 | US9708266, 21) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)[C@@H]1CC[C@H](CC(O)=O)CC1)C#N |r,wU:35.37,38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-5.33,-2.31,;-6.67,-3.08,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-5.33,-5.39,;-4,-4.62,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)/t19-,20+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.36	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157880 (US9023882, 153) Show SMILES OCCOc1cccc(c1)-c1cn(cc1C#N)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C20H16N2O4/c21-11-16-12-22(17-6-4-14(5-7-17)20(24)25)13-19(16)15-2-1-3-18(10-15)26-9-8-23/h1-7,10,12-13,23H,8-9H2,(H,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM158072 (US9023882, 371) Show SMILES OC(=O)c1ccc(nc1)-n1cc(C#N)c(c1)-c1ccccc1 Show InChI InChI=1S/C17H11N3O2/c18-8-14-10-20(11-15(14)12-4-2-1-3-5-12)16-7-6-13(9-19-16)17(21)22/h1-7,9-11H,(H,21,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157875 (US9023882, 148) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C#N)c(c1)-c1ccc(O)cc1 Show InChI InChI=1S/C18H12N2O3/c19-9-14-10-20(15-5-1-13(2-6-15)18(22)23)11-17(14)12-3-7-16(21)8-4-12/h1-8,10-11,21H,(H,22,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM292007 (US10100030, Example 2) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCC(CC(O)=O)CC1 Show InChI InChI=1S/C32H33F6N3O3/c1-19-7-5-6-8-24(19)25-17-27(41-11-9-20(10-12-41)13-28(42)43)39-18-26(25)40(4)29(44)30(2,3)21-14-22(31(33,34)35)16-23(15-21)32(36,37)38/h5-8,14-18,20H,9-13H2,1-4H3,(H,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.53	n/a	n/a	n/a	n/a	7.4	60
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM292011 (US10100030, Example 6) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1)C#N Show InChI InChI=1S/C33H31F7N4O3/c1-18-11-23(34)5-6-24(18)25-16-27(44-9-7-19(8-10-44)12-28(45)46)42-26(17-41)29(25)43(4)30(47)31(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h5-6,11,13-16,19H,7-10,12H2,1-4H3,(H,45,46)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.60	n/a	n/a	n/a	n/a	7.4	60
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157886 (US9023882, 159) Show SMILES OC(=O)COc1cccc(c1)-c1cn(cc1C#N)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C20H14N2O5/c21-9-15-10-22(16-6-4-13(5-7-16)20(25)26)11-18(15)14-2-1-3-17(8-14)27-12-19(23)24/h1-8,10-11H,12H2,(H,23,24)(H,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261492 (US10011568, Ex. No. 16 | US9708266, 16) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1)C#N |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;.05,-1.57,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,;1.38,-2.34,;2.72,-3.11,)| Show InChI InChI=1S/C34H33F6N3O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(44)45)42-28(18-41)30(26)43(4)31(46)32(2,3)22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h5-8,14-17,20-21H,9-13H2,1-4H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.78	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261492 (US10011568, Ex. No. 16 | US9708266, 16) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccccc1C)C1CCC(CC(O)=O)CC1)C#N |(1.33,2.31,;1.33,.77,;2.67,,;2.67,-1.54,;4,.77,;3.23,2.1,;4.77,2.1,;5.33,,;5.33,-1.54,;6.67,-2.31,;8,-1.54,;8,,;6.67,.77,;9.34,.77,;10.67,,;9.34,2.31,;10.67,1.54,;6.67,-3.85,;8,-4.62,;5.33,-4.62,;6.67,-5.39,;;.05,-1.57,;-1.33,-2.31,;-2.67,-1.54,;-2.67,,;-1.33,.77,;-1.33,2.31,;,3.08,;,4.62,;-1.33,5.39,;-2.67,4.62,;-2.67,3.08,;-4,2.31,;-4,-2.31,;-5.33,-1.54,;-6.67,-2.31,;-6.67,-3.85,;-8,-4.62,;-9.34,-3.85,;-10.67,-4.62,;-9.34,-2.31,;-5.33,-4.62,;-4,-3.85,;1.38,-2.34,;2.72,-3.11,)| Show InChI InChI=1S/C34H33F6N3O3/c1-19-7-5-6-8-25(19)26-17-27(21-11-9-20(10-12-21)13-29(44)45)42-28(18-41)30(26)43(4)31(46)32(2,3)22-14-23(33(35,36)37)16-24(15-22)34(38,39)40/h5-8,14-17,20-21H,9-13H2,1-4H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.78	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261487 (US10011568, Ex. No. 10 | US9708266, 10) Show SMILES CC(C1CCC(CC1)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C)C(O)=O |(-8,-6.54,;-8,-5,;-6.67,-4.24,;-6.67,-2.7,;-5.33,-1.93,;-4,-2.7,;-4,-4.24,;-5.33,-5.01,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;,-1.93,;-1.33,-2.7,;1.33,.38,;1.33,1.92,;2.67,-.39,;2.67,-1.93,;4,.38,;3.23,1.72,;4.77,1.72,;5.33,-.39,;5.33,-1.93,;6.67,-2.7,;8,-1.93,;8,-.39,;6.67,.38,;9.34,.38,;10.67,-.39,;9.34,1.92,;10.67,1.15,;6.67,-4.24,;8,-5.01,;5.33,-5.01,;6.67,-5.78,;-1.33,1.92,;,2.69,;,4.23,;-1.33,5,;-1.33,6.54,;-2.67,4.23,;-2.67,2.69,;-4,1.92,;-9.34,-4.23,;-10.67,-5,;-9.34,-2.69,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-16-28(21-8-6-20(7-9-21)19(2)30(44)45)42-17-29(27)43(5)31(46)32(3,4)22-13-23(33(36,37)38)15-24(14-22)34(39,40)41/h10-17,19-21H,6-9H2,1-5H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.79	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261487 (US10011568, Ex. No. 10 | US9708266, 10) Show SMILES CC(C1CCC(CC1)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C)C(O)=O |(-8,-6.54,;-8,-5,;-6.67,-4.24,;-6.67,-2.7,;-5.33,-1.93,;-4,-2.7,;-4,-4.24,;-5.33,-5.01,;-2.67,-1.93,;-2.67,-.39,;-1.33,.38,;,-.39,;,-1.93,;-1.33,-2.7,;1.33,.38,;1.33,1.92,;2.67,-.39,;2.67,-1.93,;4,.38,;3.23,1.72,;4.77,1.72,;5.33,-.39,;5.33,-1.93,;6.67,-2.7,;8,-1.93,;8,-.39,;6.67,.38,;9.34,.38,;10.67,-.39,;9.34,1.92,;10.67,1.15,;6.67,-4.24,;8,-5.01,;5.33,-5.01,;6.67,-5.78,;-1.33,1.92,;,2.69,;,4.23,;-1.33,5,;-1.33,6.54,;-2.67,4.23,;-2.67,2.69,;-4,1.92,;-9.34,-4.23,;-10.67,-5,;-9.34,-2.69,)| Show InChI InChI=1S/C34H35F7N2O3/c1-18-12-25(35)10-11-26(18)27-16-28(21-8-6-20(7-9-21)19(2)30(44)45)42-17-29(27)43(5)31(46)32(3,4)22-13-23(33(36,37)38)15-24(14-22)34(39,40)41/h10-17,19-21H,6-9H2,1-5H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.79	n/a	n/a	n/a	n/a	n/a	n/a
Wyeth Research					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				J Med Chem 52: 5013-6 (2009) BindingDB Entry DOI: 10.7270/Q2HT2RQT
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157954 (US9023882, 245) Show SMILES CCCCCc1cn(cc1C#N)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C17H18N2O2/c1-2-3-4-5-14-11-19(12-15(14)10-18)16-8-6-13(7-9-16)17(20)21/h6-9,11-12H,2-5H2,1H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM292014 (US10100030, Example 9) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(C)(CC(O)=O)CC1 Show InChI InChI=1S/C33H34F7N3O3/c1-19-12-23(34)6-7-24(19)25-16-27(43-10-8-31(4,9-11-43)17-28(44)45)41-18-26(25)42(5)29(46)30(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h6-7,12-16,18H,8-11,17H2,1-5H3,(H,44,45)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.83	n/a	n/a	n/a	n/a	7.4	60
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...				US Patent US10100030 (2018) BindingDB Entry DOI: 10.7270/Q2W95C7C
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM157970 (US9023882, 262) Show SMILES OC(=O)c1ccc(cc1)-n1cc(C#N)c(NC(=O)c2ccccc2)n1 Show InChI InChI=1S/C18H12N4O3/c19-10-14-11-22(15-8-6-13(7-9-15)18(24)25)21-16(14)20-17(23)12-4-2-1-3-5-12/h1-9,11H,(H,24,25)(H,20,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Bos taurus (Bovine))	BDBM158054 (US9023882, 352) Show SMILES CC(C)(C)c1nn(cc1C#N)-c1ccc(C(O)=O)c(O)c1 Show InChI InChI=1S/C15H15N3O3/c1-15(2,3)13-9(7-16)8-18(17-13)10-4-5-11(14(20)21)12(19)6-10/h4-6,8,19H,1-3H3,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	25
Kissei Pharmaceutical Co., Ltd. US Patent					Assay Description Xanthine oxidase (from bovine milk, Sigma) was prepared with phosphate-buffered saline (PBS) at 0.02 units/mL, and then the solution was added to 96 ...				US Patent US9023882 (2015) BindingDB Entry DOI: 10.7270/Q2JW8CM6
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM261496 (US10011568, Ex. No. 20 | US9708266, 20) Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)[C@H]1CC[C@H](CC(O)=O)CC1)C#N |r,wU:35.37,wD:38.41,(1.33,1.54,;1.33,,;2.67,-.77,;2.67,-2.31,;4,,;3.23,1.33,;4.77,1.33,;5.33,-.77,;5.33,-2.31,;6.67,-3.08,;8,-2.31,;8,-.77,;6.67,,;9.34,,;10.67,-.77,;9.34,1.54,;10.67,.77,;6.67,-4.62,;8,-5.39,;5.33,-5.39,;6.67,-6.16,;,-.77,;.05,-2.34,;-1.33,-3.08,;-2.67,-2.31,;-2.67,-.77,;-1.33,,;-1.33,1.54,;,2.31,;,3.85,;-1.33,4.62,;-1.33,6.16,;-2.67,3.85,;-2.67,2.31,;-4,1.54,;-4,-3.08,;-4,-4.62,;-5.33,-5.39,;-6.67,-4.62,;-8,-5.39,;-9.34,-4.62,;-10.67,-5.39,;-9.34,-3.08,;-6.67,-3.08,;-5.33,-2.31,;1.38,-3.11,;2.72,-3.88,)| Show InChI InChI=1S/C34H32F7N3O3/c1-18-11-24(35)9-10-25(18)26-16-27(20-7-5-19(6-8-20)12-29(45)46)43-28(17-42)30(26)44(4)31(47)32(2,3)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h9-11,13-16,19-20H,5-8,12H2,1-4H3,(H,45,46)/t19-,20-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.27	n/a	n/a	n/a	n/a	7.4	25
KISSEI PHARMACEUTICAL CO., LTD. US Patent					Assay Description The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 μL/well. DMSO solutions ...				US Patent US9708266 (2017) BindingDB Entry DOI: 10.7270/Q2HM5BGS
					More data for this Ligand-Target Pair

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