Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50009971   

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))	BDBM50106901 (CHEMBL104954 | N-[(E)-(R)-1-(4-Chloro-benzyl)-3-((...) Show SMILES CN([C@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [3H]-Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50089567 (CHEMBL35857 | N-[(E)-1-(4-Chloro-benzyl)-3-(2-oxo-...) Show SMILES CN(C(Cc1ccc(Cl)cc1)\C=C\C(=O)NC1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [3H]-Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50403789 (CHEMBL2115343) Show SMILES CN([C@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [3H]-Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50403787 (CHEMBL2112070) Show SMILES CN([C@@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [3H]-Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50106901 (CHEMBL104954 | N-[(E)-(R)-1-(4-Chloro-benzyl)-3-((...) Show SMILES CN([C@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [125I]-NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50089567 (CHEMBL35857 | N-[(E)-1-(4-Chloro-benzyl)-3-(2-oxo-...) Show SMILES CN(C(Cc1ccc(Cl)cc1)\C=C\C(=O)NC1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [125I]-NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-P receptor (Homo sapiens (Human))	BDBM50403788 (CHEMBL2114398) Show SMILES CN([C@@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [3H]-Sar9-substance P binding to Tachykinin receptor 1 in bovine retinal membranes				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50403789 (CHEMBL2115343) Show SMILES CN([C@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [125I]-NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50403787 (CHEMBL2112070) Show SMILES CN([C@@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	123	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [125I]-NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair
Substance-K receptor (Homo sapiens (Human))	BDBM50403788 (CHEMBL2114398) Show SMILES CN([C@@H](Cc1ccc(Cl)cc1)\C=C\C(=O)N[C@H]1CCCCNC1=O)C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	300	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharma AG Curated by ChEMBL					Assay Description In vitro inhibition of [125I]-NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2				Bioorg Med Chem Lett 10: 1467-70 (2000) BindingDB Entry DOI: 10.7270/Q2M907X9
					More data for this Ligand-Target Pair