Compile Data Set for Download or QSAR
Found 54 Enz. Inhib. hit(s) with all data for entry = 6664
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144354(US8969358, 105)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H43N3O4/c1-17(2)12-21(31)26(35)32-15-20-14-28-8-9-30(20,36-3)27-29(28)10-11-33(16-18-4-5-18)23(28)13-19-6-7-22(34)25(37-27)24(19)29/h6-7,17-18,20-21,23,27,34H,4-5,8-16,31H2,1-3H3,(H,32,35)/t20-,21+,23-,27-,28-,29+,30-/m1/s1
Affinity DataKi:  0.0600nM ΔG°:  -54.2kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144350(US8969358, 101)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H41N3O4/c1-39-33-12-11-31(17-23(33)18-35-29(38)24(34)15-20-5-3-2-4-6-20)26-16-22-9-10-25(37)28-27(22)32(31,30(33)40-28)13-14-36(26)19-21-7-8-21/h2-6,9-10,21,23-24,26,30,37H,7-8,11-19,34H2,1H3,(H,35,38)/t23-,24+,26-,30-,31-,32+,33-/m1/s1
Affinity DataKi:  0.0600nM ΔG°:  -54.2kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144361(US8969358, 112)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)CN)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C26H35N3O4/c1-32-26-7-6-24(11-17(26)13-28-20(31)12-27)19-10-16-4-5-18(30)22-21(16)25(24,23(26)33-22)8-9-29(19)14-15-2-3-15/h4-5,15,17,19,23,30H,2-3,6-14,27H2,1H3,(H,28,31)/t17-,19-,23-,24-,25+,26-/m1/s1
Affinity DataKi:  0.0700nM ΔG°:  -53.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144355(US8969358, 106)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C1CCCN1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C29H39N3O4/c1-35-29-9-8-27(14-19(29)15-31-25(34)20-3-2-11-30-20)22-13-18-6-7-21(33)24-23(18)28(27,26(29)36-24)10-12-32(22)16-17-4-5-17/h6-7,17,19-20,22,26,30,33H,2-5,8-16H2,1H3,(H,31,34)/t19-,20?,22-,26-,27-,28+,29-/m1/s1
Affinity DataKi:  0.0700nM ΔG°:  -53.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144373(US8969358, 124)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNS(=O)(=O)c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C31H38N2O5S/c1-19-3-8-23(9-4-19)39(35,36)32-17-22-16-29-11-12-31(22,37-2)28-30(29)13-14-33(18-20-5-6-20)25(29)15-21-7-10-24(34)27(38-28)26(21)30/h3-4,7-10,20,22,25,28,32,34H,5-6,11-18H2,1-2H3/t22-,25-,28-,29-,30+,31-/m1/s1
Affinity DataKi:  0.0700nM ΔG°:  -53.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144385(US8969358, 136)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)Nc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C31H37N3O4/c1-37-31-12-11-29(16-21(31)17-32-28(36)33-22-5-3-2-4-6-22)24-15-20-9-10-23(35)26-25(20)30(29,27(31)38-26)13-14-34(24)18-19-7-8-19/h2-6,9-10,19,21,24,27,35H,7-8,11-18H2,1H3,(H2,32,33,36)/t21-,24-,27-,29-,30+,31?/m1/s1
Affinity DataKi:  0.0800nM ΔG°:  -53.6kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144374(US8969358, 125)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNS(=O)(=O)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H36N2O5S/c1-36-30-12-11-28(16-21(30)17-31-38(34,35)22-5-3-2-4-6-22)24-15-20-9-10-23(33)26-25(20)29(28,27(30)37-26)13-14-32(24)18-19-7-8-19/h2-6,9-10,19,21,24,27,31,33H,7-8,11-18H2,1H3/t21-,24-,27-,28-,29+,30-/m1/s1
Affinity DataKi:  0.0800nM ΔG°:  -53.6kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144351(US8969358, 102)
Show SMILES CC[C@H](C)[C@H](N)C(=O)NC[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4O
Show InChI InChI=1S/C30H43N3O4/c1-4-17(2)24(31)26(35)32-15-20-14-28-9-10-30(20,36-3)27-29(28)11-12-33(16-18-5-6-18)22(28)13-19-7-8-21(34)25(37-27)23(19)29/h7-8,17-18,20,22,24,27,34H,4-6,9-16,31H2,1-3H3,(H,32,35)/t17-,20+,22+,24-,27+,28+,29-,30+/m0/s1
Affinity DataKi:  0.0900nM ΔG°:  -53.3kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144370(US8969358, 121)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(N)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C28H38N4O5/c1-36-28-7-6-26(12-17(28)13-31-24(35)18(29)11-21(30)34)20-10-16-4-5-19(33)23-22(16)27(26,25(28)37-23)8-9-32(20)14-15-2-3-15/h4-5,15,17-18,20,25,33H,2-3,6-14,29H2,1H3,(H2,30,34)(H,31,35)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
Affinity DataKi:  0.0900nM ΔG°:  -53.3kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144386(US8969358, 137)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)Nc1cccc(C)c1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H39N3O4/c1-19-4-3-5-23(14-19)34-29(37)33-17-22-16-30-10-11-32(22,38-2)28-31(30)12-13-35(18-20-6-7-20)25(30)15-21-8-9-24(36)27(39-28)26(21)31/h3-5,8-9,14,20,22,25,28,36H,6-7,10-13,15-18H2,1-2H3,(H2,33,34,37)/t22-,25-,28-,30-,31+,32?/m1/s1
Affinity DataKi:  0.100nM ΔG°:  -53.1kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144372(US8969358, 123)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)C1=CNC4C=CC=CC14)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H39N3O4/c1-39-33-11-10-31(15-21(33)16-35-29(38)23-17-34-24-5-3-2-4-22(23)24)26-14-20-8-9-25(37)28-27(20)32(31,30(33)40-28)12-13-36(26)18-19-6-7-19/h2-5,8-9,17,19,21-22,24,26,30,34,37H,6-7,10-16,18H2,1H3,(H,35,38)/t21-,22?,24?,26-,30-,31-,32+,33-/m1/s1
Affinity DataKi:  0.110nM ΔG°:  -52.8kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144362(US8969358, 113)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C35H43N3O6/c1-20(39)37-26(15-21-5-8-25(40)9-6-21)31(42)36-18-24-17-33-11-12-35(24,43-2)32-34(33)13-14-38(19-22-3-4-22)28(33)16-23-7-10-27(41)30(44-32)29(23)34/h5-10,22,24,26,28,32,40-41H,3-4,11-19H2,1-2H3,(H,36,42)(H,37,39)/t24-,26+,28-,32-,33-,34+,35-/m1/s1
Affinity DataKi:  0.130nM ΔG°:  -52.5kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144356(US8969358, 107)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H41N3O5/c1-40-33-11-10-31(16-22(33)17-35-29(39)24(34)14-19-4-7-23(37)8-5-19)26-15-21-6-9-25(38)28-27(21)32(31,30(33)41-28)12-13-36(26)18-20-2-3-20/h4-9,20,22,24,26,30,37-38H,2-3,10-18,34H2,1H3,(H,35,39)/t22-,24+,26-,30-,31-,32+,33-/m1/s1
Affinity DataKi:  0.130nM ΔG°:  -52.5kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144352(US8969358, 103)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](C)N)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C27H37N3O4/c1-15(28)23(32)29-13-18-12-25-7-8-27(18,33-2)24-26(25)9-10-30(14-16-3-4-16)20(25)11-17-5-6-19(31)22(34-24)21(17)26/h5-6,15-16,18,20,24,31H,3-4,7-14,28H2,1-2H3,(H,29,32)/t15-,18+,20+,24+,25+,26-,27+/m0/s1
Affinity DataKi:  0.140nM ΔG°:  -52.3kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144364(US8969358, 115)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]1CCCN1C(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C31H41N3O5/c1-18(35)34-12-3-4-22(34)27(37)32-16-21-15-29-9-10-31(21,38-2)28-30(29)11-13-33(17-19-5-6-19)24(29)14-20-7-8-23(36)26(39-28)25(20)30/h7-8,19,21-22,24,28,36H,3-6,9-17H2,1-2H3,(H,32,37)/t21-,22+,24-,28-,29-,30+,31-/m1/s1
Affinity DataKi:  0.160nM ΔG°:  -52.0kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144360(US8969358, 111)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C35H43N3O5/c1-21(39)37-26(16-22-6-4-3-5-7-22)31(41)36-19-25-18-33-12-13-35(25,42-2)32-34(33)14-15-38(20-23-8-9-23)28(33)17-24-10-11-27(40)30(43-32)29(24)34/h3-7,10-11,23,25-26,28,32,40H,8-9,12-20H2,1-2H3,(H,36,41)(H,37,39)/t25-,26+,28-,32-,33-,34+,35-/m1/s1
Affinity DataKi:  0.160nM ΔG°:  -52.0kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144378(US8969358, 129)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)CCC(N)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C28H37N3O5/c1-35-28-9-8-26(13-18(28)14-30-22(34)7-6-21(29)33)20-12-17-4-5-19(32)24-23(17)27(26,25(28)36-24)10-11-31(20)15-16-2-3-16/h4-5,16,18,20,25,32H,2-3,6-15H2,1H3,(H2,29,33)(H,30,34)/t18-,20-,25-,26-,27+,28?/m1/s1
Affinity DataKi:  0.170nM ΔG°:  -51.8kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144353(US8969358, 104)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CO)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C27H37N3O5/c1-34-27-7-6-25(11-17(27)12-29-23(33)18(28)14-31)20-10-16-4-5-19(32)22-21(16)26(25,24(27)35-22)8-9-30(20)13-15-2-3-15/h4-5,15,17-18,20,24,31-32H,2-3,6-14,28H2,1H3,(H,29,33)/t17-,18+,20-,24-,25-,26+,27-/m1/s1
Affinity DataKi:  0.180nM ΔG°:  -51.7kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144366(US8969358, 117)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)CNC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C28H37N3O5/c1-16(32)29-14-22(34)30-13-19-12-26-7-8-28(19,35-2)25-27(26)9-10-31(15-17-3-4-17)21(26)11-18-5-6-20(33)24(36-25)23(18)27/h5-6,17,19,21,25,33H,3-4,7-15H2,1-2H3,(H,29,32)(H,30,34)/t19-,21-,25-,26-,27+,28-/m1/s1
Affinity DataKi:  0.220nM ΔG°:  -51.2kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144358(US8969358, 109)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Affinity DataKi:  0.25nM ΔG°:  -50.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144383(US8969358, 134)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)c1ccccc1C(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H36N2O6/c1-39-32-11-10-30(15-20(32)16-33-27(36)21-4-2-3-5-22(21)28(37)38)24-14-19-8-9-23(35)26-25(19)31(30,29(32)40-26)12-13-34(24)17-18-6-7-18/h2-5,8-9,18,20,24,29,35H,6-7,10-17H2,1H3,(H,33,36)(H,37,38)/t20-,24-,29-,30-,31+,32?/m1/s1
Affinity DataKi:  0.320nM ΔG°:  -50.4kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144369(US8969358, 120)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(C)C)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H45N3O5/c1-18(2)13-23(34-19(3)36)28(38)33-16-22-15-30-9-10-32(22,39-4)29-31(30)11-12-35(17-20-5-6-20)25(30)14-21-7-8-24(37)27(40-29)26(21)31/h7-8,18,20,22-23,25,29,37H,5-6,9-17H2,1-4H3,(H,33,38)(H,34,36)/t22-,23+,25-,29-,30-,31+,32-/m1/s1
Affinity DataKi:  0.350nM ΔG°:  -50.2kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144359(US8969358, 110)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](C)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C29H39N3O5/c1-16(31-17(2)33)25(35)30-14-20-13-27-8-9-29(20,36-3)26-28(27)10-11-32(15-18-4-5-18)22(27)12-19-6-7-21(34)24(37-26)23(19)28/h6-7,16,18,20,22,26,34H,4-5,8-15H2,1-3H3,(H,30,35)(H,31,33)/t16-,20+,22+,26+,27+,28-,29+/m0/s1
Affinity DataKi:  0.350nM ΔG°:  -50.2kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144360(US8969358, 111)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C35H43N3O5/c1-21(39)37-26(16-22-6-4-3-5-7-22)31(41)36-19-25-18-33-12-13-35(25,42-2)32-34(33)14-15-38(20-23-8-9-23)28(33)17-24-10-11-27(40)30(43-32)29(24)34/h3-7,10-11,23,25-26,28,32,40H,8-9,12-20H2,1-2H3,(H,36,41)(H,37,39)/t25-,26+,28-,32-,33-,34+,35-/m1/s1
Affinity DataKi:  0.360nM ΔG°:  -58.4kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144375(US8969358, 126)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNS(=O)(=O)C(F)(F)F)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C25H31F3N2O5S/c1-34-24-7-6-22(11-16(24)12-29-36(32,33)25(26,27)28)18-10-15-4-5-17(31)20-19(15)23(22,21(24)35-20)8-9-30(18)13-14-2-3-14/h4-5,14,16,18,21,29,31H,2-3,6-13H2,1H3/t16-,18-,21-,22-,23+,24-/m1/s1
Affinity DataKi:  0.370nM ΔG°:  -50.0kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144363(US8969358, 114)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)NC[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4O
Show InChI InChI=1S/C32H45N3O5/c1-5-18(2)26(34-19(3)36)28(38)33-16-22-15-30-10-11-32(22,39-4)29-31(30)12-13-35(17-20-6-7-20)24(30)14-21-8-9-23(37)27(40-29)25(21)31/h8-9,18,20,22,24,26,29,37H,5-7,10-17H2,1-4H3,(H,33,38)(H,34,36)/t18-,22+,24+,26-,29+,30+,31-,32+/m0/s1
Affinity DataKi:  0.400nM ΔG°:  -49.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144380(US8969358, 131)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)CCCCC(N)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H41N3O5/c1-37-30-11-10-28(15-20(30)16-32-24(36)5-3-2-4-23(31)35)22-14-19-8-9-21(34)26-25(19)29(28,27(30)38-26)12-13-33(22)17-18-6-7-18/h8-9,18,20,22,27,34H,2-7,10-17H2,1H3,(H2,31,35)(H,32,36)/t20-,22-,27-,28-,29+,30?/m1/s1
Affinity DataKi:  0.470nM ΔG°:  -49.5kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144382(US8969358, 133)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)c1nccnc1C(N)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H35N5O5/c1-39-30-7-6-28(13-18(30)14-34-26(38)23-22(25(31)37)32-9-10-33-23)20-12-17-4-5-19(36)24-21(17)29(28,27(30)40-24)8-11-35(20)15-16-2-3-16/h4-5,9-10,16,18,20,27,36H,2-3,6-8,11-15H2,1H3,(H2,31,37)(H,34,38)/t18-,20-,27-,28-,29+,30?/m1/s1
Affinity DataKi:  0.480nM ΔG°:  -49.4kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144361(US8969358, 112)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)CN)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C26H35N3O4/c1-32-26-7-6-24(11-17(26)13-28-20(31)12-27)19-10-16-4-5-18(30)22-21(16)25(24,23(26)33-22)8-9-29(19)14-15-2-3-15/h4-5,15,17,19,23,30H,2-3,6-14,27H2,1H3,(H,28,31)/t17-,19-,23-,24-,25+,26-/m1/s1
Affinity DataKi:  0.530nM ΔG°:  -57.4kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144371(US8969358, 122)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CO)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C29H39N3O6/c1-16(34)31-20(15-33)25(36)30-13-19-12-27-7-8-29(19,37-2)26-28(27)9-10-32(14-17-3-4-17)22(27)11-18-5-6-21(35)24(38-26)23(18)28/h5-6,17,19-20,22,26,33,35H,3-4,7-15H2,1-2H3,(H,30,36)(H,31,34)/t19-,20+,22-,26-,27-,28+,29-/m1/s1
Affinity DataKi:  0.610nM ΔG°:  -48.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144368(US8969358, 119)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(N)=O)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H40N4O6/c1-16(35)33-20(12-23(31)37)26(38)32-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-34(15-17-3-4-17)22(28)11-18-5-6-21(36)25(40-27)24(18)29/h5-6,17,19-20,22,27,36H,3-4,7-15H2,1-2H3,(H2,31,37)(H,32,38)(H,33,35)/t19-,20+,22-,27-,28-,29+,30-/m1/s1
Affinity DataKi:  0.620nM ΔG°:  -48.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144376(US8969358, 127)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNS(C)(=O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C25H34N2O5S/c1-31-25-8-7-23(12-17(25)13-26-33(2,29)30)19-11-16-5-6-18(28)21-20(16)24(23,22(25)32-21)9-10-27(19)14-15-3-4-15/h5-6,15,17,19,22,26,28H,3-4,7-14H2,1-2H3/t17-,19-,22-,23-,24+,25-/m1/s1
Affinity DataKi:  0.740nM ΔG°:  -48.4kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144356(US8969358, 107)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H41N3O5/c1-40-33-11-10-31(16-22(33)17-35-29(39)24(34)14-19-4-7-23(37)8-5-19)26-15-21-6-9-25(38)28-27(21)32(31,30(33)41-28)12-13-36(26)18-20-2-3-20/h4-9,20,22,24,26,30,37-38H,2-3,10-18,34H2,1H3,(H,35,39)/t22-,24+,26-,30-,31-,32+,33-/m1/s1
Affinity DataKi:  0.770nM ΔG°:  -56.4kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144365(US8969358, 116)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Affinity DataKi:  0.950nM ΔG°:  -47.9kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144384(US8969358, 135)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)CCc1nnn[nH]1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Affinity DataKi:  1.15nM ΔG°:  -47.4kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144383(US8969358, 134)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)c1ccccc1C(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H36N2O6/c1-39-32-11-10-30(15-20(32)16-33-27(36)21-4-2-3-5-22(21)28(37)38)24-14-19-8-9-23(35)26-25(19)31(30,29(32)40-26)12-13-34(24)17-18-6-7-18/h2-5,8-9,18,20,24,29,35H,6-7,10-17H2,1H3,(H,33,36)(H,37,38)/t20-,24-,29-,30-,31+,32?/m1/s1
Affinity DataKi:  1.51nM ΔG°:  -54.6kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetDelta-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144350(US8969358, 101)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H41N3O4/c1-39-33-12-11-31(17-23(33)18-35-29(38)24(34)15-20-5-3-2-4-6-20)26-16-22-9-10-25(37)28-27(22)32(31,30(33)40-28)13-14-36(26)19-21-7-8-21/h2-6,9-10,21,23-24,26,30,37H,7-8,11-19,34H2,1H3,(H,35,38)/t23-,24+,26-,30-,31-,32+,33-/m1/s1
Affinity DataKi:  2.01nM ΔG°:  -49.6kJ/molepH: 7.4 T: 2°CAssay Description:Delta-Opioid Receptor Binding Assay Procedures: delta-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displaceme...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144377(US8969358, 128)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)CCC(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C28H36N2O6/c1-35-28-9-8-26(13-18(28)14-29-21(32)6-7-22(33)34)20-12-17-4-5-19(31)24-23(17)27(26,25(28)36-24)10-11-30(20)15-16-2-3-16/h4-5,16,18,20,25,31H,2-3,6-15H2,1H3,(H,29,32)(H,33,34)/t18-,20-,25-,26-,27+,28?/m1/s1
Affinity DataKi:  2.62nM ΔG°:  -45.5kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144357(US8969358, 108)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C28H37N3O6/c1-36-28-7-6-26(12-17(28)13-30-24(35)18(29)11-21(33)34)20-10-16-4-5-19(32)23-22(16)27(26,25(28)37-23)8-9-31(20)14-15-2-3-15/h4-5,15,17-18,20,25,32H,2-3,6-14,29H2,1H3,(H,30,35)(H,33,34)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
Affinity DataKi:  3.05nM ΔG°:  -45.2kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144358(US8969358, 109)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Affinity DataKi:  3.18nM ΔG°:  -52.6kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144350(US8969358, 101)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H41N3O4/c1-39-33-12-11-31(17-23(33)18-35-29(38)24(34)15-20-5-3-2-4-6-20)26-16-22-9-10-25(37)28-27(22)32(31,30(33)40-28)13-14-36(26)19-21-7-8-21/h2-6,9-10,21,23-24,26,30,37H,7-8,11-19,34H2,1H3,(H,35,38)/t23-,24+,26-,30-,31-,32+,33-/m1/s1
Affinity DataKi:  3.66nM ΔG°:  -52.2kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144357(US8969358, 108)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C28H37N3O6/c1-36-28-7-6-26(12-17(28)13-30-24(35)18(29)11-21(33)34)20-10-16-4-5-19(32)23-22(16)27(26,25(28)37-23)8-9-31(20)14-15-2-3-15/h4-5,15,17-18,20,25,32H,2-3,6-14,29H2,1H3,(H,30,35)(H,33,34)/t17-,18+,20-,25-,26-,27+,28-/m1/s1
Affinity DataKi:  4.89nM ΔG°:  -51.4kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetMu-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144371(US8969358, 122)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CO)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C29H39N3O6/c1-16(34)31-20(15-33)25(36)30-13-19-12-27-7-8-29(19,37-2)26-28(27)9-10-32(14-17-3-4-17)22(27)11-18-5-6-21(35)24(38-26)23(18)28/h5-6,17,19-20,22,26,33,35H,3-4,7-15H2,1-2H3,(H,30,36)(H,31,34)/t19-,20+,22-,26-,27-,28+,29-/m1/s1
Affinity DataKi:  5.83nM ΔG°:  -50.9kJ/molepH: 7.4 T: 2°CAssay Description:u-Opioid Receptor Binding Assay Procedures: Radioligand dose-displacement binding assays for u-opioid receptors used 0.3 nM [3H]-diprenorphine (Perki...More data for this Ligand-Target Pair
TargetDelta-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144383(US8969358, 134)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)c1ccccc1C(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H36N2O6/c1-39-32-11-10-30(15-20(32)16-33-27(36)21-4-2-3-5-22(21)28(37)38)24-14-19-8-9-23(35)26-25(19)31(30,29(32)40-26)12-13-34(24)17-18-6-7-18/h2-5,8-9,18,20,24,29,35H,6-7,10-17H2,1H3,(H,33,36)(H,37,38)/t20-,24-,29-,30-,31+,32?/m1/s1
Affinity DataKi:  6.46nM ΔG°:  -46.7kJ/molepH: 7.4 T: 2°CAssay Description:Delta-Opioid Receptor Binding Assay Procedures: delta-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displaceme...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144367(US8969358, 118)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CC(O)=O)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H39N3O7/c1-16(34)32-20(12-23(36)37)26(38)31-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-33(15-17-3-4-17)22(28)11-18-5-6-21(35)25(40-27)24(18)29/h5-6,17,19-20,22,27,35H,3-4,7-15H2,1-2H3,(H,31,38)(H,32,34)(H,36,37)/t19-,20+,22-,27-,28-,29+,30-/m1/s1
Affinity DataKi:  7.10nM ΔG°:  -43.2kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144379(US8969358, 130)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)CCCCC(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H40N2O6/c1-37-30-11-10-28(15-20(30)16-31-23(34)4-2-3-5-24(35)36)22-14-19-8-9-21(33)26-25(19)29(28,27(30)38-26)12-13-32(22)17-18-6-7-18/h8-9,18,20,22,27,33H,2-7,10-17H2,1H3,(H,31,34)(H,35,36)/t20-,22-,27-,28-,29+,30?/m1/s1
Affinity DataKi:  13.5nM ΔG°:  -41.8kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144349(US8969358, 100 | US9221831, 81)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1CNC(=O)[C@H](C)N)OC
Show InChI InChI=1S/C28H39N3O4/c1-16(29)24(32)30-14-19-13-26-8-9-28(19,34-3)25-27(26)10-11-31(15-17-4-5-17)21(26)12-18-6-7-20(33-2)23(35-25)22(18)27/h6-7,16-17,19,21,25H,4-5,8-15,29H2,1-3H3,(H,30,32)/t16-,19+,21+,25+,26+,27-,28+/m0/s1
Affinity DataKi:  13.8nM ΔG°:  -41.7kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetKappa-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144381(US8969358, 132)
Show SMILES COC12CC[C@@]3(C[C@@H]1CNC(=O)c1nccnc1C(O)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C30H34N4O6/c1-39-30-7-6-28(13-18(30)14-33-25(36)22-23(26(37)38)32-10-9-31-22)20-12-17-4-5-19(35)24-21(17)29(28,27(30)40-24)8-11-34(20)15-16-2-3-16/h4-5,9-10,16,18,20,27,35H,2-3,6-8,11-15H2,1H3,(H,33,36)(H,37,38)/t18-,20-,27-,28-,29+,30?/m1/s1
Affinity DataKi:  15.3nM ΔG°:  -41.5kJ/molepH: 7.4 T: 2°CAssay Description:Kippa-Opioid Receptor Binding Assay Procedures: Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (kippa) (cloned i...More data for this Ligand-Target Pair
TargetDelta-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144361(US8969358, 112)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)CN)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C26H35N3O4/c1-32-26-7-6-24(11-17(26)13-28-20(31)12-27)19-10-16-4-5-18(30)22-21(16)25(24,23(26)33-22)8-9-29(19)14-15-2-3-15/h4-5,15,17,19,23,30H,2-3,6-14,27H2,1H3,(H,28,31)/t17-,19-,23-,24-,25+,26-/m1/s1
Affinity DataKi:  16.2nM ΔG°:  -44.5kJ/molepH: 7.4 T: 2°CAssay Description:Delta-Opioid Receptor Binding Assay Procedures: delta-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displaceme...More data for this Ligand-Target Pair
TargetDelta-type opioid receptor(Homo sapiens (Human))
Purdue Pharma LP

US Patent
LigandPNGBDBM144371(US8969358, 122)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](CO)NC(C)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C29H39N3O6/c1-16(34)31-20(15-33)25(36)30-13-19-12-27-7-8-29(19,37-2)26-28(27)9-10-32(14-17-3-4-17)22(27)11-18-5-6-21(35)24(38-26)23(18)28/h5-6,17,19-20,22,26,33,35H,3-4,7-15H2,1-2H3,(H,30,36)(H,31,34)/t19-,20+,22-,26-,27-,28+,29-/m1/s1
Affinity DataKi:  20.3nM ΔG°:  -43.9kJ/molepH: 7.4 T: 2°CAssay Description:Delta-Opioid Receptor Binding Assay Procedures: delta-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displaceme...More data for this Ligand-Target Pair
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