Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'κ opioid receptor (KOR E297A)'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB GoogleScholar	Purchase CHEBI CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.20	-46.5	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM21130 (N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1	PDB GoogleScholar	Purchase CHEBI PC cid PC sid UniChem Patents Similars	Article PubMed	11	-45.4	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	48	-41.8	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM214799 (1xx) Show SMILES FC(F)(F)c1cc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)ccc1Cl Show InChI InChI=1S/C24H22ClF3N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31)/t16-,18-,21+/m0/s1	PDB GoogleScholar	PC cid PC sid UniChem	Article PubMed	110	-39.7	n/a	n/a	n/a	n/a	n/a	7.4	25
University of North Carolina					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM214799 (1xx) Show SMILES FC(F)(F)c1cc(NC(=O)[C@H]2CC=C[C@H]3CCN(Cc4ccccc4)C(=O)[C@@H]23)ccc1Cl Show InChI InChI=1S/C24H22ClF3N2O2/c25-20-10-9-17(13-19(20)24(26,27)28)29-22(31)18-8-4-7-16-11-12-30(23(32)21(16)18)14-15-5-2-1-3-6-15/h1-7,9-10,13,16,18,21H,8,11-12,14H2,(H,29,31)/t16-,18-,21+/m0/s1	PDB GoogleScholar	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	65	n/a	n/a	7.4	n/a
University of North Carolina					Assay Description HEK293T cells were co-transfected with plasmids encoding the cAMP biosensor GloSensor-22F (Promega) and the different human KOR variants as described...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM50159165 ((2S,4aR,6aR,7R,9S,10aS,10bR)-9-(acetyloxy)-2-(fura...) Show SMILES COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 Show InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB GoogleScholar	Purchase CHEBI CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	0.120	n/a	n/a	7.4	n/a
University of North Carolina					Assay Description HEK293T cells were co-transfected with plasmids encoding the cAMP biosensor GloSensor-22F (Promega) and the different human KOR variants as described...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM21130 (N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl...) Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t19-,20-,22-/m0/s1	PDB GoogleScholar	Purchase CHEBI PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	1.20	n/a	n/a	7.4	n/a
University of North Carolina					Assay Description HEK293T cells were co-transfected with plasmids encoding the cAMP biosensor GloSensor-22F (Promega) and the different human KOR variants as described...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM214798 (Dynorphin A (1-17) | YGGFLRRIRPKLK) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O Show InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1	PDB GoogleScholar	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	44	n/a	n/a	7.4	n/a
University of North Carolina					Assay Description HEK293T cells were co-transfected with plasmids encoding the cAMP biosensor GloSensor-22F (Promega) and the different human KOR variants as described...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair
κ opioid receptor (KOR E297A) (Homo sapiens (Human))	BDBM50001714 (2-[3-cyclopropylmethyl-11-hydroxy-15-methoxy-(1S,2...) Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 Show InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1	PDB GoogleScholar	Purchase CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	0.980	n/a	n/a	n/a	7.4	25
University of North Carolina					Assay Description Radioligand binding assays were performed as previously detailed [Yan et al., Biochemistry, 48:6898-6908]. In brief, crude cell membranes were prepar...				J Biol Chem 288: 34470-83 (2013) Article DOI: 10.1074/jbc.M113.515668 BindingDB Entry DOI: 10.7270/Q2P849RP
					More data for this Ligand-Target Pair