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PubMed code 18298057

Compile data set for download or QSAR
Found 83 hits of Enzyme Inhibition Constant Data   
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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86936
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccc(Cl)cc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H29ClN2O4/c28-18-6-3-16(4-7-18)25(32)29-19-9-10-27(33)21-13-17-5-8-20(31)23-22(17)26(27,24(19)34-23)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,33H,1-2,9-14H2,(H,29,32)
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0.0500n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86932
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:12:13:28.27.26:16.17.33,THB:14:13:28.27.26:16.17.33|
Show InChI InChI=1S/C27H30N2O5/c30-18-3-1-2-17(12-18)25(32)28-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-29(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,30-31,33H,4-5,8-11,13-14H2,(H,28,32)
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0.0600n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86937
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)C=CCc1ccccc1 |w:27.32,TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C30H34N2O4/c33-23-12-11-21-17-24-30(35)14-13-22(31-25(34)8-4-7-19-5-2-1-3-6-19)28-29(30,26(21)27(23)36-28)15-16-32(24)18-20-9-10-20/h1-6,8,11-12,20,22,24,28,33,35H,7,9-10,13-18H2,(H,31,34)
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0.0600n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86928
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)CCc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C29H34N2O4/c32-22-10-9-20-16-23-29(34)13-12-21(30-24(33)11-8-18-4-2-1-3-5-18)27-28(29,25(20)26(22)35-27)14-15-31(23)17-19-6-7-19/h1-5,9-10,19,21,23,27,32,34H,6-8,11-17H2,(H,30,33)
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0.0900n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86944
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccc(Cl)c(Cl)c1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H28Cl2N2O4/c28-17-5-3-16(11-18(17)29)25(33)30-19-7-8-27(34)21-12-15-4-6-20(32)23-22(15)26(27,24(19)35-23)9-10-31(21)13-14-1-2-14/h3-6,11,14,19,21,24,32,34H,1-2,7-10,12-13H2,(H,30,33)
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0.100n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86944
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccc(Cl)c(Cl)c1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H28Cl2N2O4/c28-17-5-3-16(11-18(17)29)25(33)30-19-7-8-27(34)21-12-15-4-6-20(32)23-22(15)26(27,24(19)35-23)9-10-31(21)13-14-1-2-14/h3-6,11,14,19,21,24,32,34H,1-2,7-10,12-13H2,(H,30,33)
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0.100n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86929
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C28H32N2O5/c1-34-19-4-2-3-18(13-19)26(32)29-20-9-10-28(33)22-14-17-7-8-21(31)24-23(17)27(28,25(20)35-24)11-12-30(22)15-16-5-6-16/h2-4,7-8,13,16,20,22,25,31,33H,5-6,9-12,14-15H2,1H3,(H,29,32)
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0.120n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86928
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)CCc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C29H34N2O4/c32-22-10-9-20-16-23-29(34)13-12-21(30-24(33)11-8-18-4-2-1-3-5-18)27-28(29,25(20)26(22)35-27)14-15-31(23)17-19-6-7-19/h1-5,9-10,19,21,23,27,32,34H,6-8,11-17H2,(H,30,33)
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0.120n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86923
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)c1 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C29H34N2O5/c1-35-20-4-2-3-18(13-20)14-24(33)30-21-9-10-29(34)23-15-19-7-8-22(32)26-25(19)28(29,27(21)36-26)11-12-31(23)16-17-5-6-17/h2-4,7-8,13,17,21,23,27,32,34H,5-6,9-12,14-16H2,1H3,(H,30,33)
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0.130n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86932
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:12:13:28.27.26:16.17.33,THB:14:13:28.27.26:16.17.33|
Show InChI InChI=1S/C27H30N2O5/c30-18-3-1-2-17(12-18)25(32)28-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-29(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,30-31,33H,4-5,8-11,13-14H2,(H,28,32)
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0.130n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86941
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H30N2O4/c30-20-9-8-18-14-21-27(32)11-10-19(28-25(31)17-4-2-1-3-5-17)24-26(27,22(18)23(20)33-24)12-13-29(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,30,32H,6-7,10-15H2,(H,28,31)
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0.160n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86929
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C28H32N2O5/c1-34-19-4-2-3-18(13-19)26(32)29-20-9-10-28(33)22-14-17-7-8-21(31)24-23(17)27(28,25(20)35-24)11-12-30(22)15-16-5-6-16/h2-4,7-8,13,16,20,22,25,31,33H,5-6,9-12,14-15H2,1H3,(H,29,32)
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0.160n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86935
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C28H32N2O4/c31-21-9-8-19-15-22-28(33)11-10-20(29-23(32)14-17-4-2-1-3-5-17)26-27(28,24(19)25(21)34-26)12-13-30(22)16-18-6-7-18/h1-5,8-9,18,20,22,26,31,33H,6-7,10-16H2,(H,29,32)
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0.160n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86941
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H30N2O4/c30-20-9-8-18-14-21-27(32)11-10-19(28-25(31)17-4-2-1-3-5-17)24-26(27,22(18)23(20)33-24)12-13-29(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,30,32H,6-7,10-15H2,(H,28,31)
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0.180n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86926
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H34N2O6/c1-35-19-11-18(12-20(14-19)36-2)27(33)30-21-7-8-29(34)23-13-17-5-6-22(32)25-24(17)28(29,26(21)37-25)9-10-31(23)15-16-3-4-16/h5-6,11-12,14,16,21,23,26,32,34H,3-4,7-10,13,15H2,1-2H3,(H,30,33)
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0.190n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86948
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1cccc(c1)[N+]([O-])=O |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H29N3O6/c31-20-7-6-16-13-21-27(33)9-8-19(28-25(32)17-2-1-3-18(12-17)30(34)35)24-26(27,22(16)23(20)36-24)10-11-29(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,28,32)
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0.190n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86941
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H30N2O4/c30-20-9-8-18-14-21-27(32)11-10-19(28-25(31)17-4-2-1-3-5-17)24-26(27,22(18)23(20)33-24)12-13-29(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,30,32H,6-7,10-15H2,(H,28,31)
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0.210n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86947
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H32N2O6/c1-36-27(34)18-6-4-17(5-7-18)26(33)30-20-10-11-29(35)22-14-19-8-9-21(32)24-23(19)28(29,25(20)37-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,32,35H,2-3,10-15H2,1H3,(H,30,33)
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0.210n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86929
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C28H32N2O5/c1-34-19-4-2-3-18(13-19)26(32)29-20-9-10-28(33)22-14-17-7-8-21(31)24-23(17)27(28,25(20)35-24)11-12-30(22)15-16-5-6-16/h2-4,7-8,13,16,20,22,25,31,33H,5-6,9-12,14-15H2,1H3,(H,29,32)
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0.240n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86926
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H34N2O6/c1-35-19-11-18(12-20(14-19)36-2)27(33)30-21-7-8-29(34)23-13-17-5-6-22(32)25-24(17)28(29,26(21)37-25)9-10-31(23)15-16-3-4-16/h5-6,11-12,14,16,21,23,26,32,34H,3-4,7-10,13,15H2,1-2H3,(H,30,33)
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0.260n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86945
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1ccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)cc1 |TLB:14:13:16.17.33:26.27.28,12:13:16.17.33:26.27.28|
Show InChI InChI=1S/C29H34N2O5/c1-35-20-7-4-17(5-8-20)14-24(33)30-21-10-11-29(34)23-15-19-6-9-22(32)26-25(19)28(29,27(21)36-26)12-13-31(23)16-18-2-3-18/h4-9,18,21,23,27,32,34H,2-3,10-16H2,1H3,(H,30,33)
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0.270n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86948
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1cccc(c1)[N+]([O-])=O |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H29N3O6/c31-20-7-6-16-13-21-27(33)9-8-19(28-25(32)17-2-1-3-18(12-17)30(34)35)24-26(27,22(16)23(20)36-24)10-11-29(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,28,32)
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0.280n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86926
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H34N2O6/c1-35-19-11-18(12-20(14-19)36-2)27(33)30-21-7-8-29(34)23-13-17-5-6-22(32)25-24(17)28(29,26(21)37-25)9-10-31(23)15-16-3-4-16/h5-6,11-12,14,16,21,23,26,32,34H,3-4,7-10,13,15H2,1-2H3,(H,30,33)
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0.290n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86493
PNG
(CAS_27943 | NALTREXONE-HCl | NSC_27943 | Naltrexon...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=O)CCC35O |TLB:22:23:7.12.13:5.4.18,THB:24:23:7.12.13:5.4.18|
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
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0.300n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86946
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccn1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H29N3O4/c30-19-7-6-16-13-20-26(32)9-8-17(28-24(31)18-3-1-2-11-27-18)23-25(26,21(16)22(19)33-23)10-12-29(20)14-15-4-5-15/h1-3,6-7,11,15,17,20,23,30,32H,4-5,8-10,12-14H2,(H,28,31)
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0.310n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86936
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccc(Cl)cc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H29ClN2O4/c28-18-6-3-16(4-7-18)25(32)29-19-9-10-27(33)21-13-17-5-8-20(31)23-22(17)26(27,24(19)34-23)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,33H,1-2,9-14H2,(H,29,32)
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0.370n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86933
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1cccs1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H30N2O4S/c29-19-6-5-16-12-20-26(31)8-7-18(27-21(30)13-17-2-1-11-33-17)24-25(26,22(16)23(19)32-24)9-10-28(20)14-15-3-4-15/h1-2,5-6,11,15,18,20,24,29,31H,3-4,7-10,12-14H2,(H,27,30)
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0.380n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86946
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccn1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H29N3O4/c30-19-7-6-16-13-20-26(32)9-8-17(28-24(31)18-3-1-2-11-27-18)23-25(26,21(16)22(19)33-23)10-12-29(20)14-15-4-5-15/h1-3,6-7,11,15,17,20,23,30,32H,4-5,8-10,12-14H2,(H,28,31)
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0.390n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86938
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Nc1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:12:13:28.27.26:16.17.33,THB:14:13:28.27.26:16.17.33|
Show InChI InChI=1S/C27H31N3O4/c28-18-6-3-16(4-7-18)25(32)29-19-9-10-27(33)21-13-17-5-8-20(31)23-22(17)26(27,24(19)34-23)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,33H,1-2,9-14,28H2,(H,29,32)
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0.400n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86945
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1ccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)cc1 |TLB:14:13:16.17.33:26.27.28,12:13:16.17.33:26.27.28|
Show InChI InChI=1S/C29H34N2O5/c1-35-20-7-4-17(5-8-20)14-24(33)30-21-10-11-29(34)23-15-19-6-9-22(32)26-25(19)28(29,27(21)36-26)12-13-31(23)16-18-2-3-18/h4-9,18,21,23,27,32,34H,2-3,10-16H2,1H3,(H,30,33)
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0.420n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86933
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1cccs1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H30N2O4S/c29-19-6-5-16-12-20-26(31)8-7-18(27-21(30)13-17-2-1-11-33-17)24-25(26,22(16)23(19)32-24)9-10-28(20)14-15-3-4-15/h1-2,5-6,11,15,18,20,24,29,31H,3-4,7-10,12-14H2,(H,27,30)
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0.430n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86935
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C28H32N2O4/c31-21-9-8-19-15-22-28(33)11-10-20(29-23(32)14-17-4-2-1-3-5-17)26-27(28,24(19)25(21)34-26)12-13-30(22)16-18-6-7-18/h1-5,8-9,18,20,22,26,31,33H,6-7,10-16H2,(H,29,32)
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0.430n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86938
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Nc1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:12:13:28.27.26:16.17.33,THB:14:13:28.27.26:16.17.33|
Show InChI InChI=1S/C27H31N3O4/c28-18-6-3-16(4-7-18)25(32)29-19-9-10-27(33)21-13-17-5-8-20(31)23-22(17)26(27,24(19)34-23)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,33H,1-2,9-14,28H2,(H,29,32)
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0.430n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86923
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)c1 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C29H34N2O5/c1-35-20-4-2-3-18(13-20)14-24(33)30-21-9-10-29(34)23-15-19-7-8-22(32)26-25(19)28(29,27(21)36-26)11-12-31(23)16-17-5-6-17/h2-4,7-8,13,17,21,23,27,32,34H,5-6,9-12,14-16H2,1H3,(H,30,33)
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0.450n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86927
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)CC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C56H62N2O9/c59-44-24-23-42-29-47-56(61)26-25-43(54-55(56,49(42)50(44)67-54)27-28-58(47)31-37-21-22-37)57-48(60)30-45-51(63-33-39-15-7-2-8-16-39)53(65-35-41-19-11-4-12-20-41)52(64-34-40-17-9-3-10-18-40)46(66-45)36-62-32-38-13-5-1-6-14-38/h1-20,23-24,37,43,45-47,51-54,59,61H,21-22,25-36H2,(H,57,60)
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0.510n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
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0.640n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
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0.670n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86929
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C28H32N2O5/c1-34-19-4-2-3-18(13-19)26(32)29-20-9-10-28(33)22-14-17-7-8-21(31)24-23(17)27(28,25(20)35-24)11-12-30(22)15-16-5-6-16/h2-4,7-8,13,16,20,22,25,31,33H,5-6,9-12,14-15H2,1H3,(H,29,32)
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0.720n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86947
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H32N2O6/c1-36-27(34)18-6-4-17(5-7-18)26(33)30-20-10-11-29(35)22-14-19-8-9-21(32)24-23(19)28(29,25(20)37-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,32,35H,2-3,10-15H2,1H3,(H,30,33)
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0.730n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86941
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H30N2O4/c30-20-9-8-18-14-21-27(32)11-10-19(28-25(31)17-4-2-1-3-5-17)24-26(27,22(18)23(20)33-24)12-13-29(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,30,32H,6-7,10-15H2,(H,28,31)
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0.780n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86943
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:19:20:23.24.40:33.34.35,21:20:23.24.40:33.34.35|
Show InChI InChI=1S/C32H39N3O6/c1-30(2,3)41-29(38)33-21-9-6-19(7-10-21)28(37)34-22-12-13-32(39)24-16-20-8-11-23(36)26-25(20)31(32,27(22)40-26)14-15-35(24)17-18-4-5-18/h6-11,18,22,24,27,36,39H,4-5,12-17H2,1-3H3,(H,33,38)(H,34,37)
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0.790n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86944
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccc(Cl)c(Cl)c1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H28Cl2N2O4/c28-17-5-3-16(11-18(17)29)25(33)30-19-7-8-27(34)21-12-15-4-6-20(32)23-22(15)26(27,24(19)35-23)9-10-31(21)13-14-1-2-14/h3-6,11,14,19,21,24,32,34H,1-2,7-10,12-13H2,(H,30,33)
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0.790n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86493
PNG
(CAS_27943 | NALTREXONE-HCl | NSC_27943 | Naltrexon...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=O)CCC35O |TLB:22:23:7.12.13:5.4.18,THB:24:23:7.12.13:5.4.18|
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
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0.810n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86937
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)C=CCc1ccccc1 |w:27.32,TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C30H34N2O4/c33-23-12-11-21-17-24-30(35)14-13-22(31-25(34)8-4-7-19-5-2-1-3-6-19)28-29(30,26(21)27(23)36-28)15-16-32(24)18-20-9-10-20/h1-6,8,11-12,20,22,24,28,33,35H,7,9-10,13-18H2,(H,31,34)
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0.910n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM85326
PNG
(CAS_119501 | NALMEFENE-HCl | NSC_119501 | nalmefen...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=C)CCC35O |TLB:22:23:5.4.18:13.12.7,24:23:5.4.18:13.12.7|
Show InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
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0.910n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86943
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:19:20:23.24.40:33.34.35,21:20:23.24.40:33.34.35|
Show InChI InChI=1S/C32H39N3O6/c1-30(2,3)41-29(38)33-21-9-6-19(7-10-21)28(37)34-22-12-13-32(39)24-16-20-8-11-23(36)26-25(20)31(32,27(22)40-26)14-15-35(24)17-18-4-5-18/h6-11,18,22,24,27,36,39H,4-5,12-17H2,1-3H3,(H,33,38)(H,34,37)
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0.920n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM85326
PNG
(CAS_119501 | NALMEFENE-HCl | NSC_119501 | nalmefen...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=C)CCC35O |TLB:22:23:5.4.18:13.12.7,24:23:5.4.18:13.12.7|
Show InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
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1.03n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86933
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1cccs1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H30N2O4S/c29-19-6-5-16-12-20-26(31)8-7-18(27-21(30)13-17-2-1-11-33-17)24-25(26,22(16)23(19)32-24)9-10-28(20)14-15-3-4-15/h1-2,5-6,11,15,18,20,24,29,31H,3-4,7-10,12-14H2,(H,27,30)
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1.20n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86925
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES CN(C)c1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:16:15:18.19.35:28.29.30,14:15:18.19.35:28.29.30|
Show InChI InChI=1S/C29H35N3O4/c1-31(2)20-5-3-4-19(14-20)27(34)30-21-10-11-29(35)23-15-18-8-9-22(33)25-24(18)28(29,26(21)36-25)12-13-32(23)16-17-6-7-17/h3-5,8-9,14,17,21,23,26,33,35H,6-7,10-13,15-16H2,1-2H3,(H,30,34)
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1.20n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86936
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccc(Cl)cc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H29ClN2O4/c28-18-6-3-16(4-7-18)25(32)29-19-9-10-27(33)21-13-17-5-8-20(31)23-22(17)26(27,24(19)34-23)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,33H,1-2,9-14H2,(H,29,32)
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1.40n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86927
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)CC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C56H62N2O9/c59-44-24-23-42-29-47-56(61)26-25-43(54-55(56,49(42)50(44)67-54)27-28-58(47)31-37-21-22-37)57-48(60)30-45-51(63-33-39-15-7-2-8-16-39)53(65-35-41-19-11-4-12-20-41)52(64-34-40-17-9-3-10-18-40)46(66-45)36-62-32-38-13-5-1-6-14-38/h1-20,23-24,37,43,45-47,51-54,59,61H,21-22,25-36H2,(H,57,60)
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1.49n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86925
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES CN(C)c1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:16:15:18.19.35:28.29.30,14:15:18.19.35:28.29.30|
Show InChI InChI=1S/C29H35N3O4/c1-31(2)20-5-3-4-19(14-20)27(34)30-21-10-11-29(35)23-15-18-8-9-22(33)25-24(18)28(29,26(21)36-25)12-13-32(23)16-17-6-7-17/h3-5,8-9,14,17,21,23,26,33,35H,6-7,10-13,15-16H2,1-2H3,(H,30,34)
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1.70n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
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2.03n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86933
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1cccs1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H30N2O4S/c29-19-6-5-16-12-20-26(31)8-7-18(27-21(30)13-17-2-1-11-33-17)24-25(26,22(16)23(19)32-24)9-10-28(20)14-15-3-4-15/h1-2,5-6,11,15,18,20,24,29,31H,3-4,7-10,12-14H2,(H,27,30)
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2.07n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86926
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H34N2O6/c1-35-19-11-18(12-20(14-19)36-2)27(33)30-21-7-8-29(34)23-13-17-5-6-22(32)25-24(17)28(29,26(21)37-25)9-10-31(23)15-16-3-4-16/h5-6,11-12,14,16,21,23,26,32,34H,3-4,7-10,13,15H2,1-2H3,(H,30,33)
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2.41n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86932
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:12:13:28.27.26:16.17.33,THB:14:13:28.27.26:16.17.33|
Show InChI InChI=1S/C27H30N2O5/c30-18-3-1-2-17(12-18)25(32)28-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-29(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,30-31,33H,4-5,8-11,13-14H2,(H,28,32)
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2.73n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86933
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1cccs1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H30N2O4S/c29-19-6-5-16-12-20-26(31)8-7-18(27-21(30)13-17-2-1-11-33-17)24-25(26,22(16)23(19)32-24)9-10-28(20)14-15-3-4-15/h1-2,5-6,11,15,18,20,24,29,31H,3-4,7-10,12-14H2,(H,27,30)
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2.74n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86929
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C28H32N2O5/c1-34-19-4-2-3-18(13-19)26(32)29-20-9-10-28(33)22-14-17-7-8-21(31)24-23(17)27(28,25(20)35-24)11-12-30(22)15-16-5-6-16/h2-4,7-8,13,16,20,22,25,31,33H,5-6,9-12,14-15H2,1H3,(H,29,32)
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3.80n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86948
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1cccc(c1)[N+]([O-])=O |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H29N3O6/c31-20-7-6-16-13-21-27(33)9-8-19(28-25(32)17-2-1-3-18(12-17)30(34)35)24-26(27,22(16)23(20)36-24)10-11-29(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,28,32)
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4.23n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
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4.5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86929
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C28H32N2O5/c1-34-19-4-2-3-18(13-19)26(32)29-20-9-10-28(33)22-14-17-7-8-21(31)24-23(17)27(28,25(20)35-24)11-12-30(22)15-16-5-6-16/h2-4,7-8,13,16,20,22,25,31,33H,5-6,9-12,14-15H2,1H3,(H,29,32)
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5.82n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86926
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H34N2O6/c1-35-19-11-18(12-20(14-19)36-2)27(33)30-21-7-8-29(34)23-13-17-5-6-22(32)25-24(17)28(29,26(21)37-25)9-10-31(23)15-16-3-4-16/h5-6,11-12,14,16,21,23,26,32,34H,3-4,7-10,13,15H2,1-2H3,(H,30,33)
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6.83n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86937
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)C=CCc1ccccc1 |w:27.32,TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C30H34N2O4/c33-23-12-11-21-17-24-30(35)14-13-22(31-25(34)8-4-7-19-5-2-1-3-6-19)28-29(30,26(21)27(23)36-28)15-16-32(24)18-20-9-10-20/h1-6,8,11-12,20,22,24,28,33,35H,7,9-10,13-18H2,(H,31,34)
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8.22n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86925
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES CN(C)c1cccc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:16:15:18.19.35:28.29.30,14:15:18.19.35:28.29.30|
Show InChI InChI=1S/C29H35N3O4/c1-31(2)20-5-3-4-19(14-20)27(34)30-21-10-11-29(35)23-15-18-8-9-22(33)25-24(18)28(29,26(21)36-25)12-13-32(23)16-17-6-7-17/h3-5,8-9,14,17,21,23,26,33,35H,6-7,10-13,15-16H2,1-2H3,(H,30,34)
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8.5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86941
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C27H30N2O4/c30-20-9-8-18-14-21-27(32)11-10-19(28-25(31)17-4-2-1-3-5-17)24-26(27,22(18)23(20)33-24)12-13-29(21)15-16-6-7-16/h1-5,8-9,16,19,21,24,30,32H,6-7,10-15H2,(H,28,31)
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9.72n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86924
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:14:15:30.29.28:18.19.35,THB:16:15:30.29.28:18.19.35|
Show InChI InChI=1S/C28H30N2O6/c31-20-8-7-18-13-21-28(35)10-9-19(29-25(32)16-3-5-17(6-4-16)26(33)34)24-27(28,22(18)23(20)36-24)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,35H,1-2,9-14H2,(H,29,32)(H,33,34)
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10.1n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86928
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)CCc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C29H34N2O4/c32-22-10-9-20-16-23-29(34)13-12-21(30-24(33)11-8-18-4-2-1-3-5-18)27-28(29,25(20)26(22)35-27)14-15-31(23)17-19-6-7-19/h1-5,9-10,19,21,23,27,32,34H,6-8,11-17H2,(H,30,33)
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12.2n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM85326
PNG
(CAS_119501 | NALMEFENE-HCl | NSC_119501 | nalmefen...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=C)CCC35O |TLB:22:23:5.4.18:13.12.7,24:23:5.4.18:13.12.7|
Show InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2
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13.3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86923
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)c1 |TLB:15:14:17.18.34:27.28.29,13:14:17.18.34:27.28.29|
Show InChI InChI=1S/C29H34N2O5/c1-35-20-4-2-3-18(13-20)14-24(33)30-21-9-10-29(34)23-15-19-7-8-22(32)26-25(19)28(29,27(21)36-26)11-12-31(23)16-17-5-6-17/h2-4,7-8,13,17,21,23,27,32,34H,5-6,9-12,14-16H2,1H3,(H,30,33)
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15.8n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86493
PNG
(CAS_27943 | NALTREXONE-HCl | NSC_27943 | Naltrexon...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(=O)CCC35O |TLB:22:23:7.12.13:5.4.18,THB:24:23:7.12.13:5.4.18|
Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
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16.3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86926
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1cc(OC)cc(c1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H34N2O6/c1-35-19-11-18(12-20(14-19)36-2)27(33)30-21-7-8-29(34)23-13-17-5-6-22(32)25-24(17)28(29,26(21)37-25)9-10-31(23)15-16-3-4-16/h5-6,11-12,14,16,21,23,26,32,34H,3-4,7-10,13,15H2,1-2H3,(H,30,33)
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17.6n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86945
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COc1ccc(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)cc1 |TLB:14:13:16.17.33:26.27.28,12:13:16.17.33:26.27.28|
Show InChI InChI=1S/C29H34N2O5/c1-35-20-7-4-17(5-8-20)14-24(33)30-21-10-11-29(34)23-15-19-6-9-22(32)26-25(19)28(29,27(21)36-26)12-13-31(23)16-18-2-3-18/h4-9,18,21,23,27,32,34H,2-3,10-16H2,1H3,(H,30,33)
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19.9n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86927
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)CC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C56H62N2O9/c59-44-24-23-42-29-47-56(61)26-25-43(54-55(56,49(42)50(44)67-54)27-28-58(47)31-37-21-22-37)57-48(60)30-45-51(63-33-39-15-7-2-8-16-39)53(65-35-41-19-11-4-12-20-41)52(64-34-40-17-9-3-10-18-40)46(66-45)36-62-32-38-13-5-1-6-14-38/h1-20,23-24,37,43,45-47,51-54,59,61H,21-22,25-36H2,(H,57,60)
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24.5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86943
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES CC(C)(C)OC(=O)Nc1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:19:20:23.24.40:33.34.35,21:20:23.24.40:33.34.35|
Show InChI InChI=1S/C32H39N3O6/c1-30(2,3)41-29(38)33-21-9-6-19(7-10-21)28(37)34-22-12-13-32(39)24-16-20-8-11-23(36)26-25(20)31(32,27(22)40-26)14-15-35(24)17-18-4-5-18/h6-11,18,22,24,27,36,39H,4-5,12-17H2,1-3H3,(H,33,38)(H,34,37)
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25.3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86947
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES COC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:17:16:19.20.36:29.30.31,15:16:19.20.36:29.30.31|
Show InChI InChI=1S/C29H32N2O6/c1-36-27(34)18-6-4-17(5-7-18)26(33)30-20-10-11-29(35)22-14-19-8-9-21(32)24-23(19)28(29,25(20)37-24)12-13-31(22)15-16-2-3-16/h4-9,16,20,22,25,32,35H,2-3,10-15H2,1H3,(H,30,33)
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27.2n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86935
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1ccccc1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C28H32N2O4/c31-21-9-8-19-15-22-28(33)11-10-20(29-23(32)14-17-4-2-1-3-5-17)26-27(28,24(19)25(21)34-26)12-13-30(22)16-18-6-7-18/h1-5,8-9,18,20,22,26,31,33H,6-7,10-16H2,(H,29,32)
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28n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86933
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)Cc1cccs1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H30N2O4S/c29-19-6-5-16-12-20-26(31)8-7-18(27-21(30)13-17-2-1-11-33-17)24-25(26,22(16)23(19)32-24)9-10-28(20)14-15-3-4-15/h1-2,5-6,11,15,18,20,24,29,31H,3-4,7-10,12-14H2,(H,27,30)
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32.4n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86938
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Nc1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:12:13:28.27.26:16.17.33,THB:14:13:28.27.26:16.17.33|
Show InChI InChI=1S/C27H31N3O4/c28-18-6-3-16(4-7-18)25(32)29-19-9-10-27(33)21-13-17-5-8-20(31)23-22(17)26(27,24(19)34-23)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,33H,1-2,9-14,28H2,(H,29,32)
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36.5n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
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36.9n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86946
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)C(CCC35O)NC(=O)c1ccccn1 |TLB:21:22:7.12.13:5.4.18,THB:23:22:7.12.13:5.4.18|
Show InChI InChI=1S/C26H29N3O4/c30-19-7-6-16-13-20-26(32)9-8-17(28-24(31)18-3-1-2-11-27-18)23-25(26,21(16)22(19)33-23)10-12-29(20)14-15-4-5-15/h1-3,6-7,11,15,17,20,23,30,32H,4-5,8-10,12-14H2,(H,28,31)
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56.3n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86924
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:14:15:30.29.28:18.19.35,THB:16:15:30.29.28:18.19.35|
Show InChI InChI=1S/C28H30N2O6/c31-20-8-7-18-13-21-28(35)10-9-19(29-25(32)16-3-5-17(6-4-16)26(33)34)24-27(28,22(18)23(20)36-24)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,35H,1-2,9-14H2,(H,29,32)(H,33,34)
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79.2n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM86931
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OCC1OC(CC(=O)NC2CCC3(O)C4Cc5ccc(O)c6OC2C3(CCN4CC2CC2)c56)C(O)C(O)C1O |TLB:11:12:27.26.25:15.16.32,THB:13:12:27.26.25:15.16.32|
Show InChI InChI=1S/C28H38N2O9/c31-12-18-23(35)24(36)22(34)17(38-18)10-20(33)29-15-5-6-28(37)19-9-14-3-4-16(32)25-21(14)27(28,26(15)39-25)7-8-30(19)11-13-1-2-13/h3-4,13,15,17-19,22-24,26,31-32,34-37H,1-2,5-12H2,(H,29,33)
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99n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM86924
PNG
(17-cyclopropylmethyl-3,14-beta-dihydroxy-4,5-alpha...)
Show SMILES OC(=O)c1ccc(cc1)C(=O)NC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CC1)c45 |TLB:14:15:30.29.28:18.19.35,THB:16:15:30.29.28:18.19.35|
Show InChI InChI=1S/C28H30N2O6/c31-20-8-7-18-13-21-28(35)10-9-19(29-25(32)16-3-5-17(6-4-16)26(33)34)24-27(28,22(18)23(20)36-24)11-12-30(21)14-15-1-2-15/h3-8,15,19,21,24,31,35H,1-2,9-14H2,(H,29,32)(H,33,34)
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151n/an/an/an/an/an/an/an/a



Human BioMolecular Research Institute

Curated by PDSP Ki Database




J Med Chem 51: 1913-24 (2008)


Article DOI: 10.1021/jm701060e
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%