Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Substance-P receptor' and Ligand = 'BDBM50327382'   

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))	BDBM50327382 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CN(CC3C2=O)C2=CC(=O)CC2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:16| Show InChI InChI=1S/C30H27F7N2O3/c1-15(17-8-18(29(32,33)34)10-19(9-17)30(35,36)37)42-25-14-39-27(26(25)16-2-4-20(31)5-3-16)23-12-38(13-24(23)28(39)41)21-6-7-22(40)11-21/h2-5,8-11,15,23-27H,6-7,12-14H2,1H3/t15-,23?,24?,25+,26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50327382 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CN(CC3C2=O)C2=CC(=O)CC2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:16| Show InChI InChI=1S/C30H27F7N2O3/c1-15(17-8-18(29(32,33)34)10-19(9-17)30(35,36)37)42-25-14-39-27(26(25)16-2-4-20(31)5-3-16)23-12-38(13-24(23)28(39)41)21-6-7-22(40)11-21/h2-5,8-11,15,23-27H,6-7,12-14H2,1H3/t15-,23?,24?,25+,26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50327382 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CN(CC3C2=O)C2=CC(=O)CC2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:16| Show InChI InChI=1S/C30H27F7N2O3/c1-15(17-8-18(29(32,33)34)10-19(9-17)30(35,36)37)42-25-14-39-27(26(25)16-2-4-20(31)5-3-16)23-12-38(13-24(23)28(39)41)21-6-7-22(40)11-21/h2-5,8-11,15,23-27H,6-7,12-14H2,1H3/t15-,23?,24?,25+,26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50327382 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CN(CC3C2=O)C2=CC(=O)CC2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,t:16| Show InChI InChI=1S/C30H27F7N2O3/c1-15(17-8-18(29(32,33)34)10-19(9-17)30(35,36)37)42-25-14-39-27(26(25)16-2-4-20(31)5-3-16)23-12-38(13-24(23)28(39)41)21-6-7-22(40)11-21/h2-5,8-11,15,23-27H,6-7,12-14H2,1H3/t15-,23?,24?,25+,26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair