Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50000624   

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
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50007965 (CHEMBL312194 | Tyr(psi)CH2O-Gly-Gly-Phe-Leu-NH2 | ...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)COC[C@@H](N)Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C28H39N5O6/c1-18(2)12-23(27(30)37)33-28(38)24(14-19-6-4-3-5-7-19)32-25(35)15-31-26(36)17-39-16-21(29)13-20-8-10-22(34)11-9-20/h3-11,18,21,23-24,34H,12-17,29H2,1-2H3,(H2,30,37)(H,31,36)(H,32,35)(H,33,38)/t21-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Binding affinity of the compound to opioid receptor mu was determined in rat brain using [3H]-DAGO as radioligand				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM21015 ((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Binding affinity of the compound to opioid receptor mu was determined in rat brain using [3H]-DAGO as radioligand				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50007965 (CHEMBL312194 | Tyr(psi)CH2O-Gly-Gly-Phe-Leu-NH2 | ...) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)COC[C@@H](N)Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C28H39N5O6/c1-18(2)12-23(27(30)37)33-28(38)24(14-19-6-4-3-5-7-19)32-25(35)15-31-26(36)17-39-16-21(29)13-20-8-10-22(34)11-9-20/h3-11,18,21,23-24,34H,12-17,29H2,1-2H3,(H2,30,37)(H,31,36)(H,32,35)(H,33,38)/t21-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Binding affinity of the compound to opioid receptor delta was determined in rat brain using [3H]-DSTBULET as radioligand				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM21015 ((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...) Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars	PubMed	629	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Binding affinity of the compound to opioid receptor delta was determined in rat brain using [3H]-DSTBULET as radioligand				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50007966 (CHEMBL420022 | Tyr-Gly(psi)CH2O-Gly-PheLeu-NH2) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C28H39N5O6/c1-18(2)14-23(26(30)36)33-28(38)24(16-19-6-4-3-5-7-19)32-25(35)17-39-13-12-31-27(37)22(29)15-20-8-10-21(34)11-9-20/h3-11,18,22-24,34H,12-17,29H2,1-2H3,(H2,30,36)(H,31,37)(H,32,35)(H,33,38)/t22-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.38E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Binding affinity of the compound to opioid receptor mu was determined in rat brain using [3H]-DAGO as radioligand				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50007966 (CHEMBL420022 | Tyr-Gly(psi)CH2O-Gly-PheLeu-NH2) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)COCCNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O Show InChI InChI=1S/C28H39N5O6/c1-18(2)14-23(26(30)36)33-28(38)24(16-19-6-4-3-5-7-19)32-25(35)17-39-13-12-31-27(37)22(29)15-20-8-10-21(34)11-9-20/h3-11,18,22-24,34H,12-17,29H2,1-2H3,(H2,30,36)(H,31,37)(H,32,35)(H,33,38)/t22-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Binding affinity of the compound to opioid receptor delta was determined in rat brain using [3H]-DSTBULET as radioligand				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50007972 (CHEMBL311917 | pGlu6-Phe-Phe8(psi)CH2O-Gly-Leu-Met...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C36H50N6O7S/c1-23(2)18-29(36(48)41-27(33(37)45)16-17-50-3)40-32(44)22-49-21-26(19-24-10-6-4-7-11-24)38-35(47)30(20-25-12-8-5-9-13-25)42-34(46)28-14-15-31(43)39-28/h4-13,23,26-30H,14-22H2,1-3H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,44)(H,41,48)(H,42,46)/t26-,27-,28-,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	40	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Effective dose of the compound was measured on NK1 receptors of guinea pig ileum for maximal contraction in the presence of 3*10e-7 M atropine				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50007963 (CHEMBL441061 | pGlu6-Phe-Phe-Gly-Leu-Met-NH2) 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]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C36H49N7O7S/c1-22(2)18-27(35(49)41-25(32(37)46)16-17-51-3)40-31(45)21-38-33(47)28(19-23-10-6-4-7-11-23)42-36(50)29(20-24-12-8-5-9-13-24)43-34(48)26-14-15-30(44)39-26/h4-13,22,25-29H,14-21H2,1-3H3,(H2,37,46)(H,38,47)(H,39,44)(H,40,45)(H,41,49)(H,42,50)(H,43,48)/t25-,26-,27-,28-,29-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	2.20	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Effective dose of the compound was measured on NK1 receptors of guinea pig ileum for maximal contraction in the presence of 3*10e-7 M atropine				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Neuromedin-K receptor (GUINEA PIG)	BDBM50007963 (CHEMBL441061 | pGlu6-Phe-Phe-Gly-Leu-Met-NH2) 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]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C36H49N7O7S/c1-22(2)18-27(35(49)41-25(32(37)46)16-17-51-3)40-31(45)21-38-33(47)28(19-23-10-6-4-7-11-23)42-36(50)29(20-24-12-8-5-9-13-24)43-34(48)26-14-15-30(44)39-26/h4-13,22,25-29H,14-21H2,1-3H3,(H2,37,46)(H,38,47)(H,39,44)(H,40,45)(H,41,49)(H,42,50)(H,43,48)/t25-,26-,27-,28-,29-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	5	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Effective dose of the compound was measured on NK3 receptors of guinea pig ileum for maximal contraction in the presence of 10e-7 M substance P methy...				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Neuromedin-K receptor (GUINEA PIG)	BDBM50007972 (CHEMBL311917 | pGlu6-Phe-Phe8(psi)CH2O-Gly-Leu-Met...) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)COC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C36H50N6O7S/c1-23(2)18-29(36(48)41-27(33(37)45)16-17-50-3)40-32(44)22-49-21-26(19-24-10-6-4-7-11-24)38-35(47)30(20-25-12-8-5-9-13-25)42-34(46)28-14-15-31(43)39-28/h4-13,23,26-30H,14-22H2,1-3H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,44)(H,41,48)(H,42,46)/t26-,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Effective dose of the compound was measured on NK3 receptors of guinea pig ileum for maximal contraction in the presence of 10e-7 M substance P methy...				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Neuromedin-K receptor (GUINEA PIG)	BDBM50007962 (CHEMBL81919 | pGlu6-Phe-NMePhe-Gly-Leu-Met-NH2) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C37H51N7O7S/c1-23(2)19-28(35(49)42-26(33(38)47)17-18-52-4)41-32(46)22-39-36(50)30(21-25-13-9-6-10-14-25)44(3)37(51)29(20-24-11-7-5-8-12-24)43-34(48)27-15-16-31(45)40-27/h5-14,23,26-30H,15-22H2,1-4H3,(H2,38,47)(H,39,50)(H,40,45)(H,41,46)(H,42,49)(H,43,48)/t26-,27-,28-,29-,30-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	0.900	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Effective dose of the compound was measured on NK3 receptors of guinea pig ileum for maximal contraction in the presence of 10e-7 M substance P methy...				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair
Substance-P receptor (GUINEA PIG)	BDBM50007962 (CHEMBL81919 | pGlu6-Phe-NMePhe-Gly-Leu-Met-NH2) Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1)C(N)=O Show InChI InChI=1S/C37H51N7O7S/c1-23(2)19-28(35(49)42-26(33(38)47)17-18-52-4)41-32(46)22-39-36(50)30(21-25-13-9-6-10-14-25)44(3)37(51)29(20-24-11-7-5-8-12-24)43-34(48)27-15-16-31(45)40-27/h5-14,23,26-30H,15-22H2,1-4H3,(H2,38,47)(H,39,50)(H,40,45)(H,41,46)(H,42,49)(H,43,48)/t26-,27-,28-,29-,30-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a
Hebrew University of Jerusalem Curated by ChEMBL					Assay Description Effective dose of the compound was measured on NK1 receptors of guinea pig ileum for maximal contraction in the presence of 3*10e-7 M atropine				J Med Chem 34: 2430-8 (1991) BindingDB Entry DOI: 10.7270/Q2P55MFQ
					More data for this Ligand-Target Pair