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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50036517   
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


(MOUSE)
BDBM50058154
PNG
(7-(4'-Methoxy-2'-spiroindanyl)naltrexone | CHEMBL2...)
Show SMILES COc1cccc2CC3(Cc12)C[C@@]1(O)C2Cc4ccc(O)c5OC(C3=O)C1(CCN2CC1CC1)c45 |TLB:30:29:12:34.16.15,21:34:12:29.27.28,13:12:34.16.15:29.27.28|
Show InChI InChI=1S/C29H31NO5/c1-34-21-4-2-3-18-12-27(13-19(18)21)15-29(33)22-11-17-7-8-20(31)24-23(17)28(29,26(35-24)25(27)32)9-10-30(22)14-16-5-6-16/h2-4,7-8,16,22,26,31,33H,5-6,9-15H2,1H3/t22?,26?,27?,28?,29-/m1/s1
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0.0280n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor delta 1 using [3H]- NT1 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50058152
PNG
(7-(2''-Spiroindanyl)Naltrexone | 7-(2''-spiroindan...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC1(Cc4ccccc4C1)C2=O)ccc3O |r,THB:10:9:17:6.5.4|
Show InChI InChI=1S/C28H29NO4/c30-20-8-7-17-11-21-28(32)15-26(12-18-3-1-2-4-19(18)13-26)24(31)25-27(28,22(17)23(20)33-25)9-10-29(21)14-16-5-6-16/h1-4,7-8,16,21,25,30,32H,5-6,9-15H2/t21-,25+,27+,28-/m1/s1
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0.25n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor delta 1 using [3H]- NT1 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50058154
PNG
(7-(4'-Methoxy-2'-spiroindanyl)naltrexone | CHEMBL2...)
Show SMILES COc1cccc2CC3(Cc12)C[C@@]1(O)C2Cc4ccc(O)c5OC(C3=O)C1(CCN2CC1CC1)c45 |TLB:30:29:12:34.16.15,21:34:12:29.27.28,13:12:34.16.15:29.27.28|
Show InChI InChI=1S/C29H31NO5/c1-34-21-4-2-3-18-12-27(13-19(18)21)15-29(33)22-11-17-7-8-20(31)24-23(17)28(29,26(35-24)25(27)32)9-10-30(22)14-16-5-6-16/h2-4,7-8,16,22,26,31,33H,5-6,9-15H2,1H3/t22?,26?,27?,28?,29-/m1/s1
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0.440n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50058152
PNG
(7-(2''-Spiroindanyl)Naltrexone | 7-(2''-spiroindan...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC1(Cc4ccccc4C1)C2=O)ccc3O |r,THB:10:9:17:6.5.4|
Show InChI InChI=1S/C28H29NO4/c30-20-8-7-17-11-21-28(32)15-26(12-18-3-1-2-4-19(18)13-26)24(31)25-27(28,22(17)23(20)33-25)9-10-29(21)14-16-5-6-16/h1-4,7-8,16,21,25,30,32H,5-6,9-15H2/t21-,25+,27+,28-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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2.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor delta 1 using [3H]- NT1 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50058149
PNG
(7-(4'-Methoxy-2'-spiroindanyl)oxymorphone | CHEMBL...)
Show SMILES COc1cccc2CC3(Cc12)C[C@@]1(O)C2Cc4ccc(O)c5OC(C3=O)C1(CCN2C)c45 |TLB:21:31:12:29.27.28,13:12:31.16.15:29.27.28,30:29:12:31.16.15|
Show InChI InChI=1S/C26H27NO5/c1-27-9-8-25-20-14-6-7-17(28)21(20)32-23(25)22(29)24(13-26(25,30)19(27)10-14)11-15-4-3-5-18(31-2)16(15)12-24/h3-7,19,23,28,30H,8-13H2,1-2H3/t19?,23?,24?,25?,26-/m1/s1
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5.5n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor delta 1 using [3H]- NT1 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50058150
PNG
(7-(5',6'-Benzo-2'-spiroindanyl)naltrexone | CHEMBL...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=O)C1(Cc2cc4ccccc4cc2C1)C[C@@]35O |TLB:36:35:18.4.5:7.13.12,THB:8:7:35:18.4.5,17:18:35:7.13.12|
Show InChI InChI=1S/C32H31NO4/c34-24-8-7-21-13-25-32(36)17-30(14-22-11-19-3-1-2-4-20(19)12-23(22)15-30)28(35)29-31(32,26(21)27(24)37-29)9-10-33(25)16-18-5-6-18/h1-4,7-8,11-12,18,25,29,34,36H,5-6,9-10,13-17H2/t25?,29?,31?,32-/m1/s1
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7.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50058149
PNG
(7-(4'-Methoxy-2'-spiroindanyl)oxymorphone | CHEMBL...)
Show SMILES COc1cccc2CC3(Cc12)C[C@@]1(O)C2Cc4ccc(O)c5OC(C3=O)C1(CCN2C)c45 |TLB:21:31:12:29.27.28,13:12:31.16.15:29.27.28,30:29:12:31.16.15|
Show InChI InChI=1S/C26H27NO5/c1-27-9-8-25-20-14-6-7-17(28)21(20)32-23(25)22(29)24(13-26(25,30)19(27)10-14)11-15-4-3-5-18(31-2)16(15)12-24/h3-7,19,23,28,30H,8-13H2,1-2H3/t19?,23?,24?,25?,26-/m1/s1
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9.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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14n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50058153
PNG
(7-(5',6'-Benzo-2'-spiroindanyl)oxymorphone | CHEMB...)
Show SMILES CN1CCC23C4Oc5c2c(CC1[C@]3(O)CC1(Cc2cc3ccccc3cc2C1)C4=O)ccc5O |TLB:13:12:8.9.10:1.3.2,THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C29H27NO4/c1-30-9-8-28-23-18-6-7-21(31)24(23)34-26(28)25(32)27(15-29(28,33)22(30)12-18)13-19-10-16-4-2-3-5-17(16)11-20(19)14-27/h2-7,10-11,22,26,31,33H,8-9,12-15H2,1H3/t22?,26?,28?,29-/m1/s1
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32n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against [3H]- NT1 (Opioid receptor delta 1) opioid receptor


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50058153
PNG
(7-(5',6'-Benzo-2'-spiroindanyl)oxymorphone | CHEMB...)
Show SMILES CN1CCC23C4Oc5c2c(CC1[C@]3(O)CC1(Cc2cc3ccccc3cc2C1)C4=O)ccc5O |TLB:13:12:8.9.10:1.3.2,THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C29H27NO4/c1-30-9-8-28-23-18-6-7-21(31)24(23)34-26(28)25(32)27(15-29(28,33)22(30)12-18)13-19-10-16-4-2-3-5-17(16)11-20(19)14-27/h2-7,10-11,22,26,31,33H,8-9,12-15H2,1H3/t22?,26?,28?,29-/m1/s1
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125n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor mu 1 using [3H]- DAMGO as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50058150
PNG
(7-(5',6'-Benzo-2'-spiroindanyl)naltrexone | CHEMBL...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=O)C1(Cc2cc4ccccc4cc2C1)C[C@@]35O |TLB:36:35:18.4.5:7.13.12,THB:8:7:35:18.4.5,17:18:35:7.13.12|
Show InChI InChI=1S/C32H31NO4/c34-24-8-7-21-13-25-32(36)17-30(14-22-11-19-3-1-2-4-20(19)12-23(22)15-30)28(35)29-31(32,26(21)27(24)37-29)9-10-33(25)16-18-5-6-18/h1-4,7-8,11-12,18,25,29,34,36H,5-6,9-10,13-17H2/t25?,29?,31?,32-/m1/s1
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1.03E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50297170
PNG
(7-(2'-spiroindanyl)oxymorphone | 7-(Spiroindano)Ox...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CC1(Cc2ccccc2C1)C4=O)ccc5O
Show InChI InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-22(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,29H,8-13H2,1H3/t18-,22+,24+,25-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor kappa 1 as the [3H]- U-69,594 radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50058154
PNG
(7-(4'-Methoxy-2'-spiroindanyl)naltrexone | CHEMBL2...)
Show SMILES COc1cccc2CC3(Cc12)C[C@@]1(O)C2Cc4ccc(O)c5OC(C3=O)C1(CCN2CC1CC1)c45 |TLB:30:29:12:34.16.15,21:34:12:29.27.28,13:12:34.16.15:29.27.28|
Show InChI InChI=1S/C29H31NO5/c1-34-21-4-2-3-18-12-27(13-19(18)21)15-29(33)22-11-17-7-8-20(31)24-23(17)28(29,26(35-24)25(27)32)9-10-30(22)14-16-5-6-16/h2-4,7-8,16,22,26,31,33H,5-6,9-15H2,1H3/t22?,26?,27?,28?,29-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50058153
PNG
(7-(5',6'-Benzo-2'-spiroindanyl)oxymorphone | CHEMB...)
Show SMILES CN1CCC23C4Oc5c2c(CC1[C@]3(O)CC1(Cc2cc3ccccc3cc2C1)C4=O)ccc5O |TLB:13:12:8.9.10:1.3.2,THB:7:8:12:1.3.2,0:1:12:8.9.10|
Show InChI InChI=1S/C29H27NO4/c1-30-9-8-28-23-18-6-7-21(31)24(23)34-26(28)25(32)27(15-29(28,33)22(30)12-18)13-19-10-16-4-2-3-5-17(16)11-20(19)14-27/h2-7,10-11,22,26,31,33H,8-9,12-15H2,1H3/t22?,26?,28?,29-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50058152
PNG
(7-(2''-Spiroindanyl)Naltrexone | 7-(2''-spiroindan...)
Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC1(Cc4ccccc4C1)C2=O)ccc3O |r,THB:10:9:17:6.5.4|
Show InChI InChI=1S/C28H29NO4/c30-20-8-7-17-11-21-28(32)15-26(12-18-3-1-2-4-19(18)13-26)24(31)25-27(28,22(17)23(20)33-25)9-10-29(21)14-16-5-6-16/h1-4,7-8,16,21,25,30,32H,5-6,9-15H2/t21-,25+,27+,28-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor kappa 1 as the [3H]- U-69,594 radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50058149
PNG
(7-(4'-Methoxy-2'-spiroindanyl)oxymorphone | CHEMBL...)
Show SMILES COc1cccc2CC3(Cc12)C[C@@]1(O)C2Cc4ccc(O)c5OC(C3=O)C1(CCN2C)c45 |TLB:21:31:12:29.27.28,13:12:31.16.15:29.27.28,30:29:12:31.16.15|
Show InChI InChI=1S/C26H27NO5/c1-27-9-8-25-20-14-6-7-17(28)21(20)32-23(25)22(29)24(13-26(25,30)19(27)10-14)11-15-4-3-5-18(31-2)16(15)12-24/h3-7,19,23,28,30H,8-13H2,1-2H3/t19?,23?,24?,25?,26-/m1/s1
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PubMed
>3.00E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
The compound tested for agonistic activity against Opioid receptor kappa 1 using [3H]U-69,594 as the radioligand.


J Med Chem 40: 1720-5 (1997)


Article DOI: 10.1021/jm9700880
BindingDB Entry DOI: 10.7270/Q2FB53M9
More data for this
Ligand-Target Pair