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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 7084   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173470
PNG
(US9096606, 7)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:27.26:3.4|
Show InChI InChI=1S/C32H40NO4/c1-33(18-21-8-9-21)15-14-31-27-23-10-11-25(34)28(27)37-29(31)32(35-2)13-12-30(31,26(33)16-23)17-24(32)20-36-19-22-6-4-3-5-7-22/h3-7,10-11,21,24,26,29,34H,8-9,12-20H2,1-2H3/t24-,26-,29-,30-,31+,32-/m1/s1
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18.8n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173468
PNG
(US9096606, 5)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1cc4ccccc4s1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:30.29:3.4|
Show InChI InChI=1S/C34H40NO4S/c1-35(18-21-7-8-21)14-13-33-29-23-9-10-26(36)30(29)39-31(33)34(37-2)12-11-32(33,28(35)16-23)17-24(34)19-38-20-25-15-22-5-3-4-6-27(22)40-25/h3-6,9-10,15,21,24,28,31,36H,7-8,11-14,16-20H2,1-2H3/t24-,28-,31-,32-,33+,34-/m1/s1
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45.3n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173469
PNG
(US9096606, 6)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(C)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:28.27:3.4|
Show InChI InChI=1S/C33H42NO4/c1-21-4-6-23(7-5-21)19-37-20-25-17-31-12-13-33(25,36-3)30-32(31)14-15-34(2,18-22-8-9-22)27(31)16-24-10-11-26(35)29(38-30)28(24)32/h4-7,10-11,22,25,27,30,35H,8-9,12-20H2,1-3H3/t25-,27-,30-,31-,32+,33-/m1/s1
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109n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173467
PNG
(US9096606, 4)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:28.27:3.4|
Show InChI InChI=1S/C32H39FNO4/c1-34(17-20-3-4-20)14-13-31-27-22-7-10-25(35)28(27)38-29(31)32(36-2)12-11-30(31,26(34)15-22)16-23(32)19-37-18-21-5-8-24(33)9-6-21/h5-10,20,23,26,29,35H,3-4,11-19H2,1-2H3/t23-,26-,29-,30-,31+,32-/m1/s1
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175n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173474
PNG
(US9096606, 11)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccoc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:26.25:3.4|
Show InChI InChI=1S/C30H38NO5/c1-31(15-19-3-4-19)11-10-29-25-21-5-6-23(32)26(25)36-27(29)30(33-2)9-8-28(29,24(31)13-21)14-22(30)18-35-17-20-7-12-34-16-20/h5-7,12,16,19,22,24,27,32H,3-4,8-11,13-15,17-18H2,1-2H3/t22-,24-,27-,28-,29+,30-/m1/s1
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193n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173478
PNG
(US9096606, 15)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccsc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:26.25:3.4|
Show InChI InChI=1S/C30H38NO4S/c1-31(15-19-3-4-19)11-10-29-25-21-5-6-23(32)26(25)35-27(29)30(33-2)9-8-28(29,24(31)13-21)14-22(30)17-34-16-20-7-12-36-18-20/h5-7,12,18-19,22,24,27,32H,3-4,8-11,13-17H2,1-2H3/t22-,24-,27-,28-,29+,30-/m1/s1
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202n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173464
PNG
(US9096606, 1)
Show SMILES COc1ccc2C[C@@H]3[C@]45CC[C@](OC)([C@@H]6Oc1c2[C@]46CC[N]3(C)CC1CC1)[C@@H](COCc1ccc(Cl)c(Cl)c1)C5 |r,TLB:28:27:18.14:10.9|
Show InChI InChI=1S/C33H40Cl2NO4/c1-36(17-20-4-5-20)13-12-32-28-22-7-9-26(37-2)29(28)40-30(32)33(38-3)11-10-31(32,27(36)15-22)16-23(33)19-39-18-21-6-8-24(34)25(35)14-21/h6-9,14,20,23,27,30H,4-5,10-13,15-19H2,1-3H3/t23-,27-,30-,31-,32+,33-/m1/s1
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4.41E+3n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173487
PNG
(US9096606, 24)
Show SMILES COc1ccc2C[C@@H]3[C@]45CC[C@](OC)([C@@H]6Oc1c2[C@]46CC[N]3(C)CC1CC1)[C@@H](COCc1ccco1)C5 |r,TLB:28:27:18.14:10.9|
Show InChI InChI=1S/C31H40NO5/c1-32(17-20-6-7-20)13-12-30-26-21-8-9-24(33-2)27(26)37-28(30)31(34-3)11-10-29(30,25(32)15-21)16-22(31)18-35-19-23-5-4-14-36-23/h4-5,8-9,14,20,22,25,28H,6-7,10-13,15-19H2,1-3H3/t22-,25-,28-,29-,30+,31-/m1/s1
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4.79E+3n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173466
PNG
(US9096606, 3)
Show SMILES COc1ccc2C[C@@H]3[C@]45CC[C@](OC)([C@@H]6Oc1c2[C@]46CC[N]3(C)CC1CC1)[C@@H](COCc1ccc(C)cc1)C5 |r,TLB:28:27:18.14:10.9|
Show InChI InChI=1S/C34H44NO4/c1-22-5-7-24(8-6-22)20-38-21-26-18-32-13-14-34(26,37-4)31-33(32)15-16-35(2,19-23-9-10-23)28(32)17-25-11-12-27(36-3)30(39-31)29(25)33/h5-8,11-12,23,26,28,31H,9-10,13-21H2,1-4H3/t26-,28-,31-,32-,33+,34-/m1/s1
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1.01E+4n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173465
PNG
(US9096606, 2)
Show SMILES COc1ccc2C[C@@H]3[C@]45CC[C@](OC)([C@@H]6Oc1c2[C@]46CC[N]3(C)CC1CC1)[C@@H](COCc1cc2OCOc2cc1Cl)C5 |r,TLB:28:27:18.14:10.9|
Show InChI InChI=1S/C34H41ClNO6/c1-36(16-20-4-5-20)11-10-33-29-21-6-7-25(37-2)30(29)42-31(33)34(38-3)9-8-32(33,28(36)13-21)15-23(34)18-39-17-22-12-26-27(14-24(22)35)41-19-40-26/h6-7,12,14,20,23,28,31H,4-5,8-11,13,15-19H2,1-3H3/t23-,28-,31-,32-,33+,34-/m1/s1
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US Patent
1.84E+4n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173486
PNG
(US9096606, 23)
Show SMILES COc1ccc2C[C@@H]3[C@]45CC[C@](OC)([C@@H]6Oc1c2[C@]46CC[N+]3(C)CC1CC1)[C@@H](COCc1ccc(cc1)C(C)(F)F)C5 |r,TLB:28:27:18.14:10.9|
Show InChI InChI=1S/C35H44F2NO4/c1-32(36,37)25-10-7-23(8-11-25)20-41-21-26-18-33-13-14-35(26,40-4)31-34(33)15-16-38(2,19-22-5-6-22)28(33)17-24-9-12-27(39-3)30(42-31)29(24)34/h7-12,22,26,28,31H,5-6,13-21H2,1-4H3/q+1/t26-,28-,31-,33-,34+,35-,38?/m1/s1
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>2.00E+4n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173471
PNG
(US9096606, 8)
Show SMILES COc1ccc(COC[C@H]2C[C@]34CC[C@]2(OC)[C@@H]2Oc5c6c(C[C@H]3[N](C)(CC3CC3)CC[C@@]426)ccc5OC)cc1 |r,TLB:8:9:32.17:13.12|
Show InChI InChI=1S/C34H44NO5/c1-35(19-22-5-6-22)16-15-33-29-24-9-12-27(37-3)30(29)40-31(33)34(38-4)14-13-32(33,28(35)17-24)18-25(34)21-39-20-23-7-10-26(36-2)11-8-23/h7-12,22,25,28,31H,5-6,13-21H2,1-4H3/t25-,28-,31-,32-,33+,34-/m1/s1
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>2.00E+4n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair