Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50043138   

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 (Rattus norvegicus (rat))	BDBM50436546 (CHEMBL2397481) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#7])=O |r| Show InChI InChI=1S/C41H66N14O9/c42-19-5-4-12-28(52-38(62)30-13-7-21-54(30)39(63)25(43)11-6-20-49-41(47)48)40(64)55-22-8-14-31(55)37(61)51-27(16-18-33(45)57)35(59)50-26(15-17-32(44)56)36(60)53-29(34(46)58)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,56)(H2,45,57)(H2,46,58)(H,50,59)(H,51,61)(H,52,62)(H,53,60)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to substance P receptor (1 to 7 amino acids) binding site in rat spinal cord membranes				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50308381 (CHEMBL589979 | H-Arg-Pro-Lys-Pro-Gln-Gln-Phe-OH) Show SMILES [#7]-[#6]-[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](-[#8])=O |r| Show InChI InChI=1S/C41H65N13O10/c42-19-5-4-12-28(51-37(60)30-13-7-21-53(30)38(61)25(43)11-6-20-48-41(46)47)39(62)54-22-8-14-31(54)36(59)50-27(16-18-33(45)56)34(57)49-26(15-17-32(44)55)35(58)52-29(40(63)64)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,55)(H2,45,56)(H,49,57)(H,50,59)(H,51,60)(H,52,58)(H,63,64)(H4,46,47,48)/t25-,26-,27-,28-,29-,30-,31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Binding affinity to substance P receptor (1 to 7 amino acids) binding site in rat spinal cord membranes				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436553 (CHEMBL2396664) Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]([C@H]1C(N)=O)c1ccccc1 |r| Show InChI InChI=1S/C20H23N3O2/c21-17(13-14-7-3-1-4-8-14)20(25)23-12-11-16(18(23)19(22)24)15-9-5-2-6-10-15/h1-10,16-18H,11-13,21H2,(H2,22,24)/t16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436547 (CHEMBL2397494) Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc(F)c1)C(N)=O |r| Show InChI InChI=1S/C18H20FN3O2/c19-14-8-4-7-13(9-14)11-16(17(21)23)22-18(24)15(20)10-12-5-2-1-3-6-12/h1-9,15-16H,10-11,20H2,(H2,21,23)(H,22,24)/t15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436549 (CHEMBL2397492) Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C19H23N3O2/c20-16(13-15-9-5-2-6-10-15)19(24)22-17(18(21)23)12-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13,20H2,(H2,21,23)(H,22,24)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50188489 ((S)-2-Amino-N-((S)-1-carbamoyl-2-phenyl-ethyl)-3-p...) Show SMILES N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O Show InChI InChI=1S/C18H21N3O2/c19-15(11-13-7-3-1-4-8-13)18(23)21-16(17(20)22)12-14-9-5-2-6-10-14/h1-10,15-16H,11-12,19H2,(H2,20,22)(H,21,23)/t15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436558 (CHEMBL2397484) Show SMILES CN([C@@H](Cc1ccccc1)C(N)=O)C(=O)[C@@H](N)Cc1ccccc1 |r| Show InChI InChI=1S/C19H23N3O2/c1-22(17(18(21)23)13-15-10-6-3-7-11-15)19(24)16(20)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13,20H2,1H3,(H2,21,23)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436548 (CHEMBL2397493) Show SMILES Cc1ccccc1C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C19H23N3O2/c1-13-7-5-6-10-15(13)12-17(18(21)23)22-19(24)16(20)11-14-8-3-2-4-9-14/h2-10,16-17H,11-12,20H2,1H3,(H2,21,23)(H,22,24)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436551 (CHEMBL2397490) Show SMILES C[C@H]([C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O)c1ccccc1 |r| Show InChI InChI=1S/C19H23N3O2/c1-13(15-10-6-3-7-11-15)17(18(21)23)22-19(24)16(20)12-14-8-4-2-5-9-14/h2-11,13,16-17H,12,20H2,1H3,(H2,21,23)(H,22,24)/t13-,16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436557 (CHEMBL2397485) Show SMILES C[C@@](Cc1ccccc1)(NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C19H23N3O2/c1-19(18(21)24,13-15-10-6-3-7-11-15)22-17(23)16(20)12-14-8-4-2-5-9-14/h2-11,16H,12-13,20H2,1H3,(H2,21,24)(H,22,23)/t16-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436555 (CHEMBL2397487) Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1NCC[C@H]1c1ccccc1 |r| Show InChI InChI=1S/C20H23N3O2/c21-19(24)17(13-14-7-3-1-4-8-14)23-20(25)18-16(11-12-22-18)15-9-5-2-6-10-15/h1-10,16-18,22H,11-13H2,(H2,21,24)(H,23,25)/t16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	34	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436554 (CHEMBL2397488) Show SMILES NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1NCC[C@@H]1c1ccccc1 |r| Show InChI InChI=1S/C20H23N3O2/c21-19(24)17(13-14-7-3-1-4-8-14)23-20(25)18-16(11-12-22-18)15-9-5-2-6-10-15/h1-10,16-18,22H,11-13H2,(H2,21,24)(H,23,25)/t16-,17+,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436550 (CHEMBL2397491) Show SMILES C[C@@H]([C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O)c1ccccc1 |r| Show InChI InChI=1S/C19H23N3O2/c1-13(15-10-6-3-7-11-15)17(18(21)23)22-19(24)16(20)12-14-8-4-2-5-9-14/h2-11,13,16-17H,12,20H2,1H3,(H2,21,23)(H,22,24)/t13-,16+,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	68	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436559 (CHEMBL2397483) Show SMILES C[C@](N)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C19H23N3O2/c1-19(21,13-15-10-6-3-7-11-15)18(24)22-16(17(20)23)12-14-8-4-2-5-9-14/h2-11,16H,12-13,21H2,1H3,(H2,20,23)(H,22,24)/t16-,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436552 (CHEMBL2397489) Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H]([C@@H]1C(N)=O)c1ccccc1 |r| Show InChI InChI=1S/C20H23N3O2/c21-17(13-14-7-3-1-4-8-14)20(25)23-12-11-16(18(23)19(22)24)15-9-5-2-6-10-15/h1-10,16-18H,11-13,21H2,(H2,22,24)/t16-,17+,18-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD 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
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436556 (CHEMBL2397486) Show SMILES CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1 |r| Show InChI InChI=1S/C19H23N3O2/c1-21-19(24)17(13-15-10-6-3-7-11-15)22-18(23)16(20)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13,20H2,1H3,(H,21,24)(H,22,23)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	136	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair
Substance-P receptor (Rattus norvegicus (rat))	BDBM50436560 (CHEMBL2397482) Show SMILES CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C19H23N3O2/c1-21-17(13-15-10-6-3-7-11-15)19(24)22-16(18(20)23)12-14-8-4-2-5-9-14/h2-11,16-17,21H,12-13H2,1H3,(H2,20,23)(H,22,24)/t16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	189	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Displacement of [3H]SP1-7 from substance P receptor (1 to 7 amino acids) binding site in Sprague-Dawley rat spinal cord membranes after 60 mins by li...				J Med Chem 56: 4953-65 (2013) Article DOI: 10.1021/jm400209h BindingDB Entry DOI: 10.7270/Q2K075PK
					More data for this Ligand-Target Pair