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Compile Data Set for Download or QSAR

Found 1661 hits with Last Name = 'kyle' and Initial = 'd'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199410
PNG
(US9221831, 75)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(cc1)C(N)=O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H38N2O5/c1-37-32-11-10-30(15-23(32)18-38-17-20-4-6-21(7-5-20)28(33)36)25-14-22-8-9-24(35)27-26(22)31(30,29(32)39-27)12-13-34(25)16-19-2-3-19/h4-9,19,23,25,29,35H,2-3,10-18H2,1H3,(H2,33,36)/t23-,25-,29-,30-,31+,32-/m1/s1
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0.0140n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199350
PNG
(US9221831, 15)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(F)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C31H36FNO3/c1-34-31-12-11-29(16-23(31)19-35-18-21-5-3-2-4-6-21)25-15-22-9-10-24(32)27-26(22)30(29,28(31)36-27)13-14-33(25)17-20-7-8-20/h2-6,9-10,20,23,25,28H,7-8,11-19H2,1H3/t23-,25-,28-,29-,30+,31-/m1/s1
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0.0200n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50121249
PNG
(CHEMBL415845 | F-G-G-F-T-G-A-R-K-S-A-R-K-L-Aib-N-Q...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C80H132N28O21/c1-7-49(69(120)106-57(37-60(85)112)75(126)100-50(65(86)116)28-29-59(84)111)99-74(125)55(34-42(2)3)105-72(123)51(24-14-16-30-81)103-71(122)54(27-19-33-92-80(89)90)102-67(118)44(5)97-77(128)58(41-109)107-73(124)52(25-15-17-31-82)104-70(121)53(26-18-32-91-79(87)88)101-66(117)43(4)96-62(114)40-95-78(129)64(45(6)110)108-76(127)56(36-47-22-12-9-13-23-47)98-63(115)39-93-61(113)38-94-68(119)48(83)35-46-20-10-8-11-21-46/h8-13,20-23,42-45,48-58,64,109-110H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,129)(H,96,114)(H,97,128)(H,98,115)(H,99,125)(H,100,126)(H,101,117)(H,102,118)(H,103,122)(H,104,121)(H,105,123)(H,106,120)(H,107,124)(H,108,127)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



Purdue Pharma L. P.

Curated by ChEMBL


Assay Description
Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells


J Med Chem 45: 5280-6 (2002)


Article DOI: 10.1021/jm0202021
BindingDB Entry DOI: 10.7270/Q2474BKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM3916
PNG
(US8530494, 206)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccc(Cl)c(Cl)c1)OC
Show InChI InChI=1S/C29H33Cl2NO4/c1-32-11-10-28-24-18-5-7-22(33-2)25(24)36-26(28)29(34-3)9-8-27(28,23(32)13-18)14-19(29)16-35-15-17-4-6-20(30)21(31)12-17/h4-7,12,19,23,26H,8-11,13-16H2,1-3H3/t19-,23-,26-,27-,28+,29-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199363
PNG
(US9221831, 28)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1CNCc1ccccc1)OC
Show InChI InChI=1S/C32H40N2O3/c1-35-25-11-10-23-16-26-30-12-13-32(36-2,24(17-30)19-33-18-21-6-4-3-5-7-21)29-31(30,27(23)28(25)37-29)14-15-34(26)20-22-8-9-22/h3-7,10-11,22,24,26,29,33H,8-9,12-20H2,1-2H3/t24-,26-,29-,30-,31+,32-/m1/s1
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0.0400n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50121245
PNG
(CHEMBL266191 | F-G-G-F-T-G-Aib-R-K-S-Aib-R-K-L-A-N...)
Show SMILES CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C81H134N28O21/c1-7-49(98-64(116)41-96-79(130)65(45(6)111)109-77(128)57(37-47-23-13-10-14-24-47)99-63(115)40-94-62(114)39-95-68(119)48(84)36-46-21-11-9-12-22-46)69(120)102-54(27-19-33-92-80(88)89)71(122)105-53(26-16-18-32-83)74(125)108-59(42-110)78(129)100-50(8-2)70(121)103-55(28-20-34-93-81(90)91)72(123)104-52(25-15-17-31-82)73(124)107-56(35-43(3)4)75(126)97-44(5)67(118)106-58(38-61(86)113)76(127)101-51(66(87)117)29-30-60(85)112/h9-14,21-24,43-45,48-59,65,110-111H,7-8,15-20,25-42,82-84H2,1-6H3,(H2,85,112)(H2,86,113)(H2,87,117)(H,94,114)(H,95,119)(H,96,130)(H,97,126)(H,98,116)(H,99,115)(H,100,129)(H,101,127)(H,102,120)(H,103,121)(H,104,123)(H,105,122)(H,106,118)(H,107,124)(H,108,125)(H,109,128)(H4,88,89,92)(H4,90,91,93)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Purdue Pharma L. P.

Curated by ChEMBL


Assay Description
Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells


J Med Chem 45: 5280-6 (2002)


Article DOI: 10.1021/jm0202021
BindingDB Entry DOI: 10.7270/Q2474BKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM3992
PNG
(US8530494, 201)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCC1CCCCC1)OC
Show InChI InChI=1S/C29H41NO4/c1-30-14-13-28-24-20-9-10-22(31-2)25(24)34-26(28)29(32-3)12-11-27(28,23(30)15-20)16-21(29)18-33-17-19-7-5-4-6-8-19/h9-10,19,21,23,26H,4-8,11-18H2,1-3H3/t21-,23-,26-,27-,28+,29-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50121247
PNG
(CHEMBL414542 | F-G-G-F-T-G-Aib-R-K-S-A-R-K-L-A-N-Q...)
Show SMILES CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C80H132N28O21/c1-7-49(98-63(115)40-95-78(129)64(45(6)110)108-76(127)56(36-47-22-12-9-13-23-47)99-62(114)39-93-61(113)38-94-68(119)48(83)35-46-20-10-8-11-21-46)69(120)102-54(27-19-33-92-80(89)90)71(122)104-52(25-15-17-31-82)73(124)107-58(41-109)77(128)97-43(4)66(117)101-53(26-18-32-91-79(87)88)70(121)103-51(24-14-16-30-81)72(123)106-55(34-42(2)3)74(125)96-44(5)67(118)105-57(37-60(85)112)75(126)100-50(65(86)116)28-29-59(84)111/h8-13,20-23,42-45,48-58,64,109-110H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,129)(H,96,125)(H,97,128)(H,98,115)(H,99,114)(H,100,126)(H,101,117)(H,102,120)(H,103,121)(H,104,122)(H,105,118)(H,106,123)(H,107,124)(H,108,127)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Purdue Pharma L. P.

Curated by ChEMBL


Assay Description
Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells


J Med Chem 45: 5280-6 (2002)


Article DOI: 10.1021/jm0202021
BindingDB Entry DOI: 10.7270/Q2474BKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199407
PNG
(US9221831, 72)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(NC(C)=O)c1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H40N2O5/c1-20(36)34-25-5-3-4-22(14-25)18-39-19-24-16-31-10-11-33(24,38-2)30-32(31)12-13-35(17-21-6-7-21)27(31)15-23-8-9-26(37)29(40-30)28(23)32/h3-5,8-9,14,21,24,27,30,37H,6-7,10-13,15-19H2,1-2H3,(H,34,36)/t24-,27-,30-,31-,32+,33-/m1/s1
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0.0500n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4009
PNG
(US8530494, 207)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1cccc(C)c1)OC
Show InChI InChI=1S/C30H37NO4/c1-19-6-5-7-20(14-19)17-34-18-22-16-28-10-11-30(22,33-4)27-29(28)12-13-31(2)24(28)15-21-8-9-23(32-3)26(35-27)25(21)29/h5-9,14,22,24,27H,10-13,15-18H2,1-4H3/t22-,24-,27-,28-,29+,30-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199419
PNG
(US9221831, 85)
Show SMILES CC[C@H](C)[C@H](N)C(=O)OC[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4O
Show InChI InChI=1S/C30H42N2O5/c1-4-17(2)24(31)26(34)36-16-20-14-28-9-10-30(20,35-3)27-29(28)11-12-32(15-18-5-6-18)22(28)13-19-7-8-21(33)25(37-27)23(19)29/h7-8,17-18,20,22,24,27,33H,4-6,9-16,31H2,1-3H3/t17-,20+,22+,24-,27+,28+,29-,30+/m0/s1
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0.0600n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50121246
PNG
(CHEMBL438537 | F-G-G-F-T-G-A-R-K-S-A-R-K-L-MeA-N-Q...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C80H132N28O21/c1-42(2)34-57(78(129)108(7)45(5)68(119)104-56(37-60(85)112)74(125)99-50(65(86)116)28-29-59(84)111)105-72(123)51(24-14-16-30-81)102-71(122)54(27-19-33-92-80(89)90)101-67(118)44(4)97-76(127)58(41-109)106-73(124)52(25-15-17-31-82)103-70(121)53(26-18-32-91-79(87)88)100-66(117)43(3)96-62(114)40-95-77(128)64(46(6)110)107-75(126)55(36-48-22-12-9-13-23-48)98-63(115)39-93-61(113)38-94-69(120)49(83)35-47-20-10-8-11-21-47/h8-13,20-23,42-46,49-58,64,109-110H,14-19,24-41,81-83H2,1-7H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,120)(H,95,128)(H,96,114)(H,97,127)(H,98,115)(H,99,125)(H,100,117)(H,101,118)(H,102,122)(H,103,121)(H,104,119)(H,105,123)(H,106,124)(H,107,126)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45-,46+,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



Purdue Pharma L. P.

Curated by ChEMBL


Assay Description
Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells


J Med Chem 45: 5280-6 (2002)


Article DOI: 10.1021/jm0202021
BindingDB Entry DOI: 10.7270/Q2474BKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199418
PNG
(US9221831, 84)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H40N2O5/c1-38-33-12-11-31(17-23(33)19-39-29(37)24(34)15-20-5-3-2-4-6-20)26-16-22-9-10-25(36)28-27(22)32(31,30(33)40-28)13-14-35(26)18-21-7-8-21/h2-6,9-10,21,23-24,26,30,36H,7-8,11-19,34H2,1H3/t23-,24+,26-,30-,31-,32+,33-/m1/s1
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0.0700n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199404
PNG
(US9221831, 69)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C#N)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H36N2O3/c1-35-32-12-11-30(16-25(32)20-36-19-22-5-3-2-4-6-22)26-15-23-9-10-24(17-33)28-27(23)31(30,29(32)37-28)13-14-34(26)18-21-7-8-21/h2-6,9-10,21,25-26,29H,7-8,11-16,18-20H2,1H3/t25-,26-,29-,30-,31+,32-/m1/s1
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0.0700n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4049
PNG
(US8530494, 111)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccccc1C)OC
Show InChI InChI=1S/C33H41NO4/c1-21-6-4-5-7-24(21)19-37-20-25-17-31-12-13-33(25,36-3)30-32(31)14-15-34(18-22-8-9-22)27(31)16-23-10-11-26(35-2)29(38-30)28(23)32/h4-7,10-11,22,25,27,30H,8-9,12-20H2,1-3H3/t25-,27-,30-,31-,32+,33-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50121253
PNG
(CHEMBL408356 | F-G-G-F-T-G-A-R-K-S-Aib-R-K-L-A-N-Q...)
Show SMILES CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C80H132N28O21/c1-7-49(69(120)102-54(27-19-33-92-80(89)90)71(122)103-51(24-14-16-30-81)72(123)106-55(34-42(2)3)74(125)97-44(5)67(118)105-57(37-60(85)112)75(126)100-50(65(86)116)28-29-59(84)111)99-77(128)58(41-109)107-73(124)52(25-15-17-31-82)104-70(121)53(26-18-32-91-79(87)88)101-66(117)43(4)96-62(114)40-95-78(129)64(45(6)110)108-76(127)56(36-47-22-12-9-13-23-47)98-63(115)39-93-61(113)38-94-68(119)48(83)35-46-20-10-8-11-21-46/h8-13,20-23,42-45,48-58,64,109-110H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,111)(H2,85,112)(H2,86,116)(H,93,113)(H,94,119)(H,95,129)(H,96,114)(H,97,125)(H,98,115)(H,99,128)(H,100,126)(H,101,117)(H,102,120)(H,103,122)(H,104,121)(H,105,118)(H,106,123)(H,107,124)(H,108,127)(H4,87,88,91)(H4,89,90,92)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Purdue Pharma L. P.

Curated by ChEMBL


Assay Description
Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells


J Med Chem 45: 5280-6 (2002)


Article DOI: 10.1021/jm0202021
BindingDB Entry DOI: 10.7270/Q2474BKJ
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50036833
PNG
(CHEMBL2371961 | D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Ti...)
Show SMILES N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C[C@H](C2CCCCC12)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C61H91N19O13/c62-40(17-8-23-69-59(63)64)51(85)74-41(18-9-24-70-60(65)66)54(88)77-26-11-21-46(77)56(90)79-31-36(82)29-47(79)53(87)72-30-48(83)73-43(28-34-12-2-1-3-13-34)52(86)76-44(33-81)55(89)78-27-22-35-14-4-5-15-37(35)49(78)57(91)80-32-39(38-16-6-7-20-45(38)80)50(84)75-42(58(92)93)19-10-25-71-61(67)68/h1-5,12-15,36,38-47,49,81-82H,6-11,16-33,62H2,(H,72,87)(H,73,83)(H,74,85)(H,75,84)(H,76,86)(H,92,93)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,38?,39-,40-,41+,42+,43+,44+,45?,46+,47+,49-/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity against [3H]-bradykinin binding to bradykinin receptor B2 in guinea pig ileal membrane


J Med Chem 36: 2569-71 (1993)


Article DOI: 10.1021/jm00069a016
BindingDB Entry DOI: 10.7270/Q25D8QX4
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199357
PNG
(US9221831, 22)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1)c45
Show InChI InChI=1S/C27H31NO4/c1-30-27-10-9-25(14-19(27)16-31-15-17-5-3-2-4-6-17)21-13-18-7-8-20(29)23-22(18)26(25,11-12-28-21)24(27)32-23/h2-8,19,21,24,28-29H,9-16H2,1H3/t19-,21-,24-,25-,26+,27-/m1/s1
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0.0800n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4062
PNG
(US8530494, 213)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1cccc2ccccc12)OC
Show InChI InChI=1S/C33H37NO4/c1-34-16-15-32-28-22-11-12-26(35-2)29(28)38-30(32)33(36-3)14-13-31(32,27(34)17-22)18-24(33)20-37-19-23-9-6-8-21-7-4-5-10-25(21)23/h4-12,24,27,30H,13-20H2,1-3H3/t24-,27-,30-,31-,32+,33-/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199353
PNG
(US9221831, 18)
Show SMILES COc1ccc2C[C@H]3NCC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccccc1)OC
Show InChI InChI=1S/C28H33NO4/c1-30-21-9-8-19-14-22-26-10-11-28(31-2,20(15-26)17-32-16-18-6-4-3-5-7-18)25-27(26,12-13-29-22)23(19)24(21)33-25/h3-9,20,22,25,29H,10-17H2,1-2H3/t20-,22-,25-,26-,27+,28-/m1/s1
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0.0800n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199346
PNG
(US9221831, 11)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COc1ccc(cc1)-n1ccnc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C33H37N3O4/c1-38-33-11-10-31(17-23(33)19-39-25-7-5-24(6-8-25)36-15-13-34-20-36)27-16-22-4-9-26(37)29-28(22)32(31,30(33)40-29)12-14-35(27)18-21-2-3-21/h4-9,13,15,20-21,23,27,30,37H,2-3,10-12,14,16-19H2,1H3/t23-,27-,30-,31-,32+,33-/m1/s1
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0.0900n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4203
PNG
(US8530494, 6 | US9221831, 10)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccccc1)OC
Show InChI InChI=1S/C32H39NO4/c1-34-25-11-10-23-16-26-30-12-13-32(35-2,24(17-30)20-36-19-22-6-4-3-5-7-22)29-31(30,27(23)28(25)37-29)14-15-33(26)18-21-8-9-21/h3-7,10-11,21,24,26,29H,8-9,12-20H2,1-2H3/t24-,26-,29-,30-,31+,32-/m1/s1
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0.0900n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50121244
PNG
(CHEMBL264084 | F-G-G-F-T-G-Aib-R-K-S-A-R-K-L-A-N-Q...)
Show SMILES CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C80H131N27O22/c1-7-49(97-63(114)40-94-77(127)64(45(6)109)107-75(125)56(36-47-22-12-9-13-23-47)98-62(113)39-92-61(112)38-93-67(117)48(83)35-46-20-10-8-11-21-46)68(118)100-53(27-19-33-91-80(88)89)70(120)102-51(25-15-17-31-82)72(122)106-58(41-108)76(126)96-43(4)65(115)99-52(26-18-32-90-79(86)87)69(119)101-50(24-14-16-30-81)71(121)105-55(34-42(2)3)73(123)95-44(5)66(116)104-57(37-60(85)111)74(124)103-54(78(128)129)28-29-59(84)110/h8-13,20-23,42-45,48-58,64,108-109H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,110)(H2,85,111)(H,92,112)(H,93,117)(H,94,127)(H,95,123)(H,96,126)(H,97,114)(H,98,113)(H,99,115)(H,100,118)(H,101,119)(H,102,120)(H,103,124)(H,104,116)(H,105,121)(H,106,122)(H,107,125)(H,128,129)(H4,86,87,90)(H4,88,89,91)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Purdue Pharma L. P.

Curated by ChEMBL


Assay Description
Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells


J Med Chem 45: 5280-6 (2002)


Article DOI: 10.1021/jm0202021
BindingDB Entry DOI: 10.7270/Q2474BKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4200
PNG
(US8530494, 210)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccccc1C)OC
Show InChI InChI=1S/C30H37NO4/c1-19-7-5-6-8-21(19)17-34-18-22-16-28-11-12-30(22,33-4)27-29(28)13-14-31(2)24(28)15-20-9-10-23(32-3)26(35-27)25(20)29/h5-10,22,24,27H,11-18H2,1-4H3/t22-,24-,27-,28-,29+,30-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199411
PNG
(US9221831, 76)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C(N)=O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C32H38N2O4/c1-36-32-12-11-30(16-23(32)19-37-18-21-5-3-2-4-6-21)25-15-22-9-10-24(28(33)35)27-26(22)31(30,29(32)38-27)13-14-34(25)17-20-7-8-20/h2-6,9-10,20,23,25,29H,7-8,11-19H2,1H3,(H2,33,35)/t23-,25-,29-,30-,31+,32-/m1/s1
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0.100n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50017686
PNG
(4-[4-(4-Chloro-3-trifluoromethyl-phenyl)-4-hydroxy...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)c(c1)C(F)(F)F)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H32ClF3N2O2/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34/h3-14,21,38H,15-20H2,1-2H3
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0.110n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand


Bioorg Med Chem Lett 14: 5275-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.032
BindingDB Entry DOI: 10.7270/Q2K073RN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50153608
PNG
(4-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidi...)
Show SMILES COC(=O)C(CCN1CCC(O)(CC1)c1cccc(c1)C(F)(F)F)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H30F3NO3/c1-36-26(34)28(22-9-4-2-5-10-22,23-11-6-3-7-12-23)17-20-33-18-15-27(35,16-19-33)24-13-8-14-25(21-24)29(30,31)32/h2-14,21,35H,15-20H2,1H3
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0.110n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand


Bioorg Med Chem Lett 14: 5275-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.032
BindingDB Entry DOI: 10.7270/Q2K073RN
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50406750
PNG
(Firazyr | HOE-140 | ICATIBANT | Icatibant)
Show SMILES N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45-,46+/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.


J Med Chem 36: 1450-60 (1993)


Article DOI: 10.1021/jm00062a018
BindingDB Entry DOI: 10.7270/Q2PG1QS1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199425
PNG
(US9221831, 91)
Show SMILES CNC(=O)Nc1cccc(COC[C@H]2C[C@]34CC[C@]2(OC)[C@@H]2Oc5c6c(C[C@H]3N(CC3CC3)CC[C@@]426)ccc5O)c1
Show InChI InChI=1S/C33H41N3O5/c1-34-30(38)35-24-5-3-4-21(14-24)18-40-19-23-16-31-10-11-33(23,39-2)29-32(31)12-13-36(17-20-6-7-20)26(31)15-22-8-9-25(37)28(41-29)27(22)32/h3-5,8-9,14,20,23,26,29,37H,6-7,10-13,15-19H2,1-2H3,(H2,34,35,38)/t23-,26-,29-,31-,32+,33-/m1/s1
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0.110n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50036833
PNG
(CHEMBL2371961 | D-Arg-Arg-Pro-Hyp-Gly-Phe-Ser-D-Ti...)
Show SMILES N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCc2ccccc2[C@@H]1C(=O)N1C[C@H](C2CCCCC12)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C61H91N19O13/c62-40(17-8-23-69-59(63)64)51(85)74-41(18-9-24-70-60(65)66)54(88)77-26-11-21-46(77)56(90)79-31-36(82)29-47(79)53(87)72-30-48(83)73-43(28-34-12-2-1-3-13-34)52(86)76-44(33-81)55(89)78-27-22-35-14-4-5-15-37(35)49(78)57(91)80-32-39(38-16-6-7-20-45(38)80)50(84)75-42(58(92)93)19-10-25-71-61(67)68/h1-5,12-15,36,38-47,49,81-82H,6-11,16-33,62H2,(H,72,87)(H,73,83)(H,74,85)(H,75,84)(H,76,86)(H,92,93)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36-,38?,39-,40-,41+,42+,43+,44+,45?,46+,47+,49-/m1/s1
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0.110n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
Binding affinity towards bradykinin receptor B2 using [3H]-bradykinin


J Med Chem 37: 1347-54 (1994)


Article DOI: 10.1021/jm00035a015
BindingDB Entry DOI: 10.7270/Q200014T
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4205
PNG
(US8530494, 203)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccc(Cl)cc1)OC
Show InChI InChI=1S/C29H34ClNO4/c1-31-13-12-28-24-19-6-9-22(32-2)25(24)35-26(28)29(33-3)11-10-27(28,23(31)14-19)15-20(29)17-34-16-18-4-7-21(30)8-5-18/h4-9,20,23,26H,10-17H2,1-3H3/t20-,23-,26-,27-,28+,29-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4203
PNG
(US8530494, 6 | US9221831, 10)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1ccccc1)OC
Show InChI InChI=1S/C32H39NO4/c1-34-25-11-10-23-16-26-30-12-13-32(35-2,24(17-30)20-36-19-22-6-4-3-5-7-22)29-31(30,27(23)28(25)37-29)14-15-33(26)18-21-8-9-21/h3-7,10-11,21,24,26,29H,8-9,12-20H2,1-2H3/t24-,26-,29-,30-,31+,32-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199366
PNG
(US9221831, 31)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1CSCc1ccccc1)OC
Show InChI InChI=1S/C32H39NO3S/c1-34-25-11-10-23-16-26-30-12-13-32(35-2,24(17-30)20-37-19-22-6-4-3-5-7-22)29-31(30,27(23)28(25)36-29)14-15-33(26)18-21-8-9-21/h3-7,10-11,21,24,26,29H,8-9,12-20H2,1-2H3/t24-,26-,29-,30-,31+,32-/m1/s1
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0.140n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199420
PNG
(US9221831, 86)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COC(=O)[C@H](C)N)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C27H36N2O5/c1-15(28)23(31)33-14-18-12-25-7-8-27(18,32-2)24-26(25)9-10-29(13-16-3-4-16)20(25)11-17-5-6-19(30)22(34-24)21(17)26/h5-6,15-16,18,20,24,30H,3-4,7-14,28H2,1-2H3/t15-,18+,20+,24+,25+,26-,27+/m0/s1
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0.140n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199365
PNG
(US9221831, 30)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1CN(Cc1ccccc1)C(C)=O)OC
Show InChI InChI=1S/C34H42N2O4/c1-22(37)36(20-23-7-5-4-6-8-23)21-26-18-32-13-14-34(26,39-3)31-33(32)15-16-35(19-24-9-10-24)28(32)17-25-11-12-27(38-2)30(40-31)29(25)33/h4-8,11-12,24,26,28,31H,9-10,13-21H2,1-3H3/t26-,28-,31-,32-,33+,34-/m1/s1
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0.140n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM199419
PNG
(US9221831, 85)
Show SMILES CC[C@H](C)[C@H](N)C(=O)OC[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2N(CC2CC2)CC[C@@]315)ccc4O
Show InChI InChI=1S/C30H42N2O5/c1-4-17(2)24(31)26(34)36-16-20-14-28-9-10-30(20,35-3)27-29(28)11-12-32(15-18-5-6-18)22(28)13-19-7-8-21(33)25(37-27)23(19)29/h7-8,17-18,20,22,24,27,33H,4-6,9-16,31H2,1-3H3/t17-,20+,22+,24-,27+,28+,29-,30+/m0/s1
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0.150 -60.8n/an/an/an/an/a7.450



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose-displacement binding assays for t-opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membrane...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199409
PNG
(US9221831, 74)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1cccc(NC(=O)c4ccccc4)c1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45
Show InChI InChI=1S/C38H42N2O5/c1-43-38-15-14-36(20-28(38)23-44-22-25-6-5-9-29(18-25)39-34(42)26-7-3-2-4-8-26)31-19-27-12-13-30(41)33-32(27)37(36,35(38)45-33)16-17-40(31)21-24-10-11-24/h2-9,12-13,18,24,28,31,35,41H,10-11,14-17,19-23H2,1H3,(H,39,42)/t28-,31-,35-,36-,37+,38-/m1/s1
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0.150n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4249
PNG
(US8530494, 50)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCC1CCC1)OC
Show InChI InChI=1S/C27H37NO4/c1-28-12-11-26-22-18-7-8-20(29-2)23(22)32-24(26)27(30-3)10-9-25(26,21(28)13-18)14-19(27)16-31-15-17-5-4-6-17/h7-8,17,19,21,24H,4-6,9-16H2,1-3H3/t19-,21-,24-,25-,26+,27-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4211
PNG
(US8530494, 101)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCC1CCCCC1)OC
Show InChI InChI=1S/C32H45NO4/c1-34-25-11-10-23-16-26-30-12-13-32(35-2,24(17-30)20-36-19-22-6-4-3-5-7-22)29-31(30,27(23)28(25)37-29)14-15-33(26)18-21-8-9-21/h10-11,21-22,24,26,29H,3-9,12-20H2,1-2H3/t24-,26-,29-,30-,31+,32-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4209
PNG
(US8530494, 107)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1cccc(C)c1)OC
Show InChI InChI=1S/C33H41NO4/c1-21-5-4-6-23(15-21)19-37-20-25-17-31-11-12-33(25,36-3)30-32(31)13-14-34(18-22-7-8-22)27(31)16-24-9-10-26(35-2)29(38-30)28(24)32/h4-6,9-10,15,22,25,27,30H,7-8,11-14,16-20H2,1-3H3/t25-,27-,30-,31-,32+,33-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
BDKRB2


(Homo sapiens (Human))
BDBM50052513
PNG
(8-Methyl-3-(2-oxo-propyl)-1-phenethyl-1,3,8-triaza...)
Show SMILES CN1CCC2(CC1)N(CCc1ccccc1)CN(CC(C)=O)C2=O
Show InChI InChI=1S/C19H27N3O2/c1-16(23)14-21-15-22(11-8-17-6-4-3-5-7-17)19(18(21)24)9-12-20(2)13-10-19/h3-7H,8-15H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Scios Nova, Inc.

Curated by ChEMBL


Assay Description
Affinity to human Bradykinin receptor B2 in CHO cell membranes determined by displacement of [3H]-NPC 17731


J Med Chem 39: 3169-73 (1996)


Article DOI: 10.1021/jm950676i
BindingDB Entry DOI: 10.7270/Q2C24VH9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4207
PNG
(US8530494, 103)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COc1ccccc1)OC
Show InChI InChI=1S/C31H37NO4/c1-33-24-11-10-21-16-25-29-12-13-31(34-2,22(17-29)19-35-23-6-4-3-5-7-23)28-30(29,26(21)27(24)36-28)14-15-32(25)18-20-8-9-20/h3-7,10-11,20,22,25,28H,8-9,12-19H2,1-2H3/t22-,25-,28-,29-,30+,31-/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199361
PNG
(US9221831, 26)
Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@]1(CC[C@@]35C[C@@H]1COCc1c(C)noc1C)OC
Show InChI InChI=1S/C31H40N2O5/c1-18-23(19(2)38-32-18)17-36-16-22-14-29-9-10-31(22,35-4)28-30(29)11-12-33(15-20-5-6-20)25(29)13-21-7-8-24(34-3)27(37-28)26(21)30/h7-8,20,22,25,28H,5-6,9-17H2,1-4H3/t22-,25-,28-,29-,30+,31-/m1/s1
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0.150n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM199356
PNG
(US9221831, 21)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(C(N)=O)c5O[C@@H]2[C@]3(CCN1C)c45
Show InChI InChI=1S/C29H34N2O4/c1-31-13-12-28-23-19-8-9-21(25(30)32)24(23)35-26(28)29(33-2)11-10-27(28,22(31)14-19)15-20(29)17-34-16-18-6-4-3-5-7-18/h3-9,20,22,26H,10-17H2,1-2H3,(H2,30,32)/t20-,22-,26-,27-,28+,29-/m1/s1
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0.150n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3H]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 μg membrane protein (recomb...


US Patent US9221831 (2015)


BindingDB Entry DOI: 10.7270/Q2T72G8M
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50121256
PNG
(CHEMBL410979 | F-G-G-F-T-G-A-R-K-S-A-R-K-L-Aib-N-Q...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C80H131N27O22/c1-7-49(68(118)105-57(37-60(85)111)74(124)103-54(78(128)129)28-29-59(84)110)98-73(123)55(34-42(2)3)104-71(121)50(24-14-16-30-81)101-70(120)53(27-19-33-91-80(88)89)100-66(116)44(5)96-76(126)58(41-108)106-72(122)51(25-15-17-31-82)102-69(119)52(26-18-32-90-79(86)87)99-65(115)43(4)95-62(113)40-94-77(127)64(45(6)109)107-75(125)56(36-47-22-12-9-13-23-47)97-63(114)39-92-61(112)38-93-67(117)48(83)35-46-20-10-8-11-21-46/h8-13,20-23,42-45,48-58,64,108-109H,7,14-19,24-41,81-83H2,1-6H3,(H2,84,110)(H2,85,111)(H,92,112)(H,93,117)(H,94,127)(H,95,113)(H,96,126)(H,97,114)(H,98,123)(H,99,115)(H,100,116)(H,101,120)(H,102,119)(H,103,124)(H,104,121)(H,105,118)(H,106,122)(H,107,125)(H,128,129)(H4,86,87,90)(H4,88,89,91)/t43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Purdue Pharma L. P.

Curated by ChEMBL


Assay Description
Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells


J Med Chem 45: 5280-6 (2002)


Article DOI: 10.1021/jm0202021
BindingDB Entry DOI: 10.7270/Q2474BKJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50153614
PNG
(4-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidi...)
Show SMILES CN(C)C(=O)C(CCN1CCC(O)(CC1)c1cccc(c1)C(F)(F)F)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H33F3N2O2/c1-34(2)27(36)29(23-10-5-3-6-11-23,24-12-7-4-8-13-24)18-21-35-19-16-28(37,17-20-35)25-14-9-15-26(22-25)30(31,32)33/h3-15,22,37H,16-21H2,1-2H3
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0.160n/an/an/an/an/an/an/an/a



Purdue Pharma L.P.

Curated by ChEMBL


Assay Description
Binding affinity for recombinant human mu-opioid receptor was determined by using [3H]- diprenophine radioligand


Bioorg Med Chem Lett 14: 5275-9 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.032
BindingDB Entry DOI: 10.7270/Q2K073RN
More data for this
Ligand-Target Pair
Bradykinin B2 receptor


(Cavia porcellus)
BDBM50406751
PNG
(CHEMBL2369941)
Show SMILES CCCC1C[C@@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccsc1)NC(=O)CNC(=O)[C@@H]1CC[C@H](O)N1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N1[C@@H](CC2CCCCC12)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C57H93N19O13S/c1-2-9-31-25-43(53(87)75-39-14-4-3-10-33(39)26-42(75)49(83)71-36(54(88)89)13-7-21-67-57(63)64)74(28-31)51(85)38(29-77)72-47(81)37(24-32-18-23-90-30-32)69-44(78)27-68-48(82)40-16-17-45(79)76(40)52(86)41-15-8-22-73(41)50(84)35(12-6-20-66-56(61)62)70-46(80)34(58)11-5-19-65-55(59)60/h18,23,30-31,33-43,45,77,79H,2-17,19-22,24-29,58H2,1H3,(H,68,82)(H,69,78)(H,70,80)(H,71,83)(H,72,81)(H,88,89)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t31?,33?,34-,35+,36+,37+,38+,39?,40+,41+,42+,43-,45+/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Scios Nova Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity against bradykinin receptor B2 from guinea pig ileum.


J Med Chem 36: 1450-60 (1993)


Article DOI: 10.1021/jm00062a018
BindingDB Entry DOI: 10.7270/Q2PG1QS1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM4267
PNG
(US8530494, 11)
Show SMILES COc1ccc2C[C@H]3N(C)CC[C@@]45C(Oc1c24)C1(CCC35CC1COCc1ccccc1)OC
Show InChI InChI=1S/C29H35NO4/c1-30-14-13-28-24-20-9-10-22(31-2)25(24)34-26(28)29(32-3)12-11-27(28,23(30)15-20)16-21(29)18-33-17-19-7-5-4-6-8-19/h4-10,21,23,26H,11-18H2,1-3H3/t21?,23-,26?,27?,28+,29?/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Binding assay of certain compounds of this invention to the opioid receptor was determine using radioligand binding assay (screening and dose-displac...


US Patent US8530494 (2013)


BindingDB Entry DOI: 10.7270/Q2JS9P3J
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM50004178
PNG
(Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Purdue Pharma LP

Curated by ChEMBL


Assay Description
Inhibition of [3H]nociceptin binding to human Opioid receptor like 1


Bioorg Med Chem Lett 14: 5045-50 (2004)


Article DOI: 10.1016/j.bmcl.2004.08.001
BindingDB Entry DOI: 10.7270/Q2TM7BV8
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (Human))
BDBM86492
PNG
(CAS_170713-75-4 | NSC_6324645 | Nociceptin)
Show SMILES CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)NCC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(N)=O
Show InChI InChI=1S/C61H100N22O15/c1-34(75-47(87)32-74-59(98)49(36(3)85)83-57(96)44(29-38-18-8-5-9-19-38)77-48(88)31-72-46(86)30-73-53(92)39(64)28-37-16-6-4-7-17-37)51(90)79-43(23-15-27-71-61(68)69)55(94)81-41(21-11-13-25-63)56(95)82-45(33-84)58(97)76-35(2)52(91)80-42(22-14-26-70-60(66)67)54(93)78-40(50(65)89)20-10-12-24-62/h4-9,16-19,34-36,39-45,49,84-85H,10-15,20-33,62-64H2,1-3H3,(H2,65,89)(H,72,86)(H,73,92)(H,74,98)(H,75,87)(H,76,97)(H,77,88)(H,78,93)(H,79,90)(H,80,91)(H,81,94)(H,82,95)(H,83,96)(H4,66,67,70)(H4,68,69,71)
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0.180n/an/an/an/an/an/an/an/a



Purdue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 310: 783-92 (2004)


Article DOI: 10.1124/jpet.103.063313
BindingDB Entry DOI: 10.7270/Q2J67FHD
More data for this
Ligand-Target Pair
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