Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 50017094   

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
Substance-P receptor (Homo sapiens (Human))	BDBM50177371 (2-((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...) Show SMILES C[C@@H](OC[C@]1(CN(CC(N)=O)C(=O)N1)c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H20F7N3O3/c1-12(13-6-15(21(24,25)26)8-16(7-13)22(27,28)29)35-11-20(14-2-4-17(23)5-3-14)10-32(9-18(30)33)19(34)31-20/h2-8,12H,9-11H2,1H3,(H2,30,33)(H,31,34)/t12-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177376 (4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...) Show SMILES CN1CCC(CC1)N1CC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccc(F)cc1 Show InChI InChI=1S/C25H26F7N3O2/c1-34-8-6-21(7-9-34)35-14-23(33-22(35)36,17-2-4-20(26)5-3-17)15-37-13-16-10-18(24(27,28)29)12-19(11-16)25(30,31)32/h2-5,10-12,21H,6-9,13-15H2,1H3,(H,33,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177385 ((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES C[C@@H](OC[C@]1(CN(C)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H20F6N2O2/c1-13(14-8-16(20(22,23)24)10-17(9-14)21(25,26)27)31-12-19(11-29(2)18(30)28-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,28,30)/t13-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177387 ((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177379 ((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES CCN1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccc(F)cc1 Show InChI InChI=1S/C22H21F7N2O2/c1-3-31-11-20(30-19(31)32,15-4-6-18(23)7-5-15)12-33-13(2)14-8-16(21(24,25)26)10-17(9-14)22(27,28)29/h4-10,13H,3,11-12H2,1-2H3,(H,30,32)/t13-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177386 (4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...) Show SMILES Fc1ccc(cc1)C1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CN(C2CCNCC2)C(=O)N1 Show InChI InChI=1S/C24H24F7N3O2/c25-19-3-1-16(2-4-19)22(13-34(21(35)33-22)20-5-7-32-8-6-20)14-36-12-15-9-17(23(26,27)28)11-18(10-15)24(29,30)31/h1-4,9-11,20,32H,5-8,12-14H2,(H,33,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177384 ((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H17F7N2O2/c1-11(12-6-14(19(22,23)24)8-15(7-12)20(25,26)27)31-10-18(9-28-17(30)29-18)13-2-4-16(21)5-3-13/h2-8,11H,9-10H2,1H3,(H2,28,29,30)/t11-,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177383 (4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...) Show SMILES Fc1ccc(cc1)C1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CN(CCN2CCCC2)C(=O)N1 Show InChI InChI=1S/C25H26F7N3O2/c26-21-5-3-18(4-6-21)23(15-35(22(36)33-23)10-9-34-7-1-2-8-34)16-37-14-17-11-19(24(27,28)29)13-20(12-17)25(30,31)32/h3-6,11-13H,1-2,7-10,14-16H2,(H,33,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177380 ((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES CCN1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1 Show InChI InChI=1S/C22H22F6N2O2/c1-3-30-12-20(29-19(30)31,16-7-5-4-6-8-16)13-32-14(2)15-9-17(21(23,24)25)11-18(10-15)22(26,27)28/h4-11,14H,3,12-13H2,1-2H3,(H,29,31)/t14-,20-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177375 ((R)-4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-...) Show SMILES Fc1ccc(cc1)[C@]1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CNC(=O)N1 Show InChI InChI=1S/C19H15F7N2O2/c20-15-3-1-12(2-4-15)17(9-27-16(29)28-17)10-30-8-11-5-13(18(21,22)23)7-14(6-11)19(24,25)26/h1-7H,8-10H2,(H2,27,28,29)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177370 ((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES CC(C)N1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1 Show InChI InChI=1S/C23H24F6N2O2/c1-14(2)31-12-21(30-20(31)32,17-7-5-4-6-8-17)13-33-15(3)16-9-18(22(24,25)26)11-19(10-16)23(27,28)29/h4-11,14-15H,12-13H2,1-3H3,(H,30,32)/t15-,21-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177374 ((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES C[C@@H](OC[C@]1(CN(C)C(=O)N1)c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H19F7N2O2/c1-12(13-7-15(20(23,24)25)9-16(8-13)21(26,27)28)32-11-19(10-30(2)18(31)29-19)14-3-5-17(22)6-4-14/h3-9,12H,10-11H2,1-2H3,(H,29,31)/t12-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177378 (4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...) Show SMILES Fc1ccc(cc1)C1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CNC(=O)N1 Show InChI InChI=1S/C19H15F7N2O2/c20-15-3-1-12(2-4-15)17(9-27-16(29)28-17)10-30-8-11-5-13(18(21,22)23)7-14(6-11)19(24,25)26/h1-7H,8-10H2,(H2,27,28,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177377 ((R)-4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-...) Show SMILES FC(F)(F)c1cc(COC[C@]2(CNC(=O)N2)c2ccccc2)cc(c1)C(F)(F)F Show InChI InChI=1S/C19H16F6N2O2/c20-18(21,22)14-6-12(7-15(8-14)19(23,24)25)9-29-11-17(10-26-16(28)27-17)13-4-2-1-3-5-13/h1-8H,9-11H2,(H2,26,27,28)/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177382 (4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...) Show SMILES Fc1ccc(cc1)C1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CN(C2CCOCC2)C(=O)N1 Show InChI InChI=1S/C24H23F7N2O3/c25-19-3-1-16(2-4-19)22(13-33(21(34)32-22)20-5-7-35-8-6-20)14-36-12-15-9-17(23(26,27)28)11-18(10-15)24(29,30)31/h1-4,9-11,20H,5-8,12-14H2,(H,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177372 ((S)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES C[C@@H](OC[C@@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177373 ((S)-4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-...) Show SMILES Fc1ccc(cc1)[C@@]1(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CNC(=O)N1 Show InChI InChI=1S/C19H15F7N2O2/c20-15-3-1-12(2-4-15)17(9-27-16(29)28-17)10-30-8-11-5-13(18(21,22)23)7-14(6-11)19(24,25)26/h1-7H,8-10H2,(H2,27,28,29)/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50177381 ((R)-4-(((S)-1-(3,5-bis(trifluoromethyl)phenyl)etho...) Show SMILES C[C@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	93	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells				Bioorg Med Chem Lett 16: 1065-9 (2006) Article DOI: 10.1016/j.bmcl.2005.10.072 BindingDB Entry DOI: 10.7270/Q2K073TJ
					More data for this Ligand-Target Pair