Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50029309   

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 (GUINEA PIG)	BDBM50283254 ((S)-2-[(5-Oxo-pyrrolidine-2-carbonyl)-amino]-penta...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C41H57N9O9S/c1-24(2)20-30(40(58)47-27(36(43)54)18-19-60-3)46-35(53)23-44-37(55)31(21-25-10-6-4-7-11-25)49-41(59)32(22-26-12-8-5-9-13-26)50-39(57)29(14-16-33(42)51)48-38(56)28-15-17-34(52)45-28/h4-13,24,27-32H,14-23H2,1-3H3,(H2,42,51)(H2,43,54)(H,44,55)(H,45,52)(H,46,53)(H,47,58)(H,48,56)(H,49,59)(H,50,57)/t27-,28-,29-,30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...				Bioorg Med Chem Lett 4: 2263-2266 (1994) Article DOI: 10.1016/0960-894X(94)85022-4 BindingDB Entry DOI: 10.7270/Q2959HHG
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50283257 ((S)-2-[2-((S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-4...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O Show InChI InChI=1S/C43H62N10O10S/c1-25(2)21-32(42(62)50-29(38(46)58)19-20-64-4)49-37(57)24-47-39(59)33(22-27-11-7-5-8-12-27)52-43(63)34(23-28-13-9-6-10-14-28)53-41(61)31(16-18-36(45)56)51-40(60)30(48-26(3)54)15-17-35(44)55/h5-14,25,29-34H,15-24H2,1-4H3,(H2,44,55)(H2,45,56)(H2,46,58)(H,47,59)(H,48,54)(H,49,57)(H,50,62)(H,51,60)(H,52,63)(H,53,61)/t29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...				Bioorg Med Chem Lett 4: 2263-2266 (1994) Article DOI: 10.1016/0960-894X(94)85022-4 BindingDB Entry DOI: 10.7270/Q2959HHG
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50283253 ((S)-2-[2-((S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-4...) Show SMILES CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O Show InChI InChI=1S/C45H66N10O10/c1-5-6-9-18-31(40(48)60)52-44(64)34(23-27(2)3)51-39(59)26-49-41(61)35(24-29-14-10-7-11-15-29)54-45(65)36(25-30-16-12-8-13-17-30)55-43(63)33(20-22-38(47)58)53-42(62)32(50-28(4)56)19-21-37(46)57/h7-8,10-17,27,31-36H,5-6,9,18-26H2,1-4H3,(H2,46,57)(H2,47,58)(H2,48,60)(H,49,61)(H,50,56)(H,51,59)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...				Bioorg Med Chem Lett 4: 2263-2266 (1994) Article DOI: 10.1016/0960-894X(94)85022-4 BindingDB Entry DOI: 10.7270/Q2959HHG
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50283252 ((S)-2-[2-((S)-2-{(S)-2-[(S)-2-((S)-2-Amino-4-carba...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(N)=O Show InChI InChI=1S/C41H60N10O9S/c1-24(2)20-30(40(59)48-28(36(45)55)18-19-61-3)47-35(54)23-46-38(57)31(21-25-10-6-4-7-11-25)50-41(60)32(22-26-12-8-5-9-13-26)51-39(58)29(15-17-34(44)53)49-37(56)27(42)14-16-33(43)52/h4-13,24,27-32H,14-23,42H2,1-3H3,(H2,43,52)(H2,44,53)(H2,45,55)(H,46,57)(H,47,54)(H,48,59)(H,49,56)(H,50,60)(H,51,58)/t27-,28-,29-,30-,31-,32-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...				Bioorg Med Chem Lett 4: 2263-2266 (1994) Article DOI: 10.1016/0960-894X(94)85022-4 BindingDB Entry DOI: 10.7270/Q2959HHG
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50283256 ((S)-2-[(5-Oxo-pyrrolidine-2-carbonyl)-amino]-penta...) Show SMILES CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C43H61N9O9/c1-4-5-8-17-29(38(45)56)49-42(60)32(22-26(2)3)48-37(55)25-46-39(57)33(23-27-13-9-6-10-14-27)51-43(61)34(24-28-15-11-7-12-16-28)52-41(59)31(18-20-35(44)53)50-40(58)30-19-21-36(54)47-30/h6-7,9-16,26,29-34H,4-5,8,17-25H2,1-3H3,(H2,44,53)(H2,45,56)(H,46,57)(H,47,54)(H,48,55)(H,49,60)(H,50,58)(H,51,61)(H,52,59)/t29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	97	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...				Bioorg Med Chem Lett 4: 2263-2266 (1994) Article DOI: 10.1016/0960-894X(94)85022-4 BindingDB Entry DOI: 10.7270/Q2959HHG
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50283250 ((S)-2-[2-((S)-2-{(S)-2-[(S)-2-((S)-2-Acetylamino-4...) Show SMILES C\C=C\CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O Show InChI InChI=1S/C45H64N10O10/c1-5-6-9-18-31(40(48)60)52-44(64)34(23-27(2)3)51-39(59)26-49-41(61)35(24-29-14-10-7-11-15-29)54-45(65)36(25-30-16-12-8-13-17-30)55-43(63)33(20-22-38(47)58)53-42(62)32(50-28(4)56)19-21-37(46)57/h5-8,10-17,27,31-36H,9,18-26H2,1-4H3,(H2,46,57)(H2,47,58)(H2,48,60)(H,49,61)(H,50,56)(H,51,59)(H,52,64)(H,53,62)(H,54,65)(H,55,63)/b6-5+/t31-,32-,33-,34-,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	115	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...				Bioorg Med Chem Lett 4: 2263-2266 (1994) Article DOI: 10.1016/0960-894X(94)85022-4 BindingDB Entry DOI: 10.7270/Q2959HHG
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50283255 ((S)-2-[(5-Oxo-pyrrolidine-2-carbonyl)-amino]-penta...) Show SMILES C\C=C\CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C43H59N9O9/c1-4-5-8-17-29(38(45)56)49-42(60)32(22-26(2)3)48-37(55)25-46-39(57)33(23-27-13-9-6-10-14-27)51-43(61)34(24-28-15-11-7-12-16-28)52-41(59)31(18-20-35(44)53)50-40(58)30-19-21-36(54)47-30/h4-7,9-16,26,29-34H,8,17-25H2,1-3H3,(H2,44,53)(H2,45,56)(H,46,57)(H,47,54)(H,48,55)(H,49,60)(H,50,58)(H,51,61)(H,52,59)/b5-4+/t29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	366	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Concentration producing half-maximal inhibition of specific binding of. [125I]-Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral...				Bioorg Med Chem Lett 4: 2263-2266 (1994) Article DOI: 10.1016/0960-894X(94)85022-4 BindingDB Entry DOI: 10.7270/Q2959HHG
					More data for this Ligand-Target Pair