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BDBM50157796 6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-ethyl-17-methyl-4',5',6',7'-tetrahydroindolo'2',3';6,7]morphinan::CHEMBL222704

SMILES: CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56

InChI Key: InChIKey=JILRUXVVISWBOM-DYZJZLFBSA-N

Data: 3 KI  3 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50157796   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50157796
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-eth...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56 |r,THB:16:15:11:25.26.27,20:29:11:25.26.27|
Show InChI InChI=1S/C25H30N2O3/c1-3-27-17-7-5-4-6-15(17)16-13-25(29)19-12-14-8-9-18(28)22-20(14)24(25,10-11-26(19)2)23(30-22)21(16)27/h8-9,19,23,28-29H,3-7,10-13H2,1-2H3/t19?,23-,24-,25+/m0/s1
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2.70n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50157796
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-eth...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56 |r,THB:16:15:11:25.26.27,20:29:11:25.26.27|
Show InChI InChI=1S/C25H30N2O3/c1-3-27-17-7-5-4-6-15(17)16-13-25(29)19-12-14-8-9-18(28)22-20(14)24(25,10-11-26(19)2)23(30-22)21(16)27/h8-9,19,23,28-29H,3-7,10-13H2,1-2H3/t19?,23-,24-,25+/m0/s1
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26n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50157796
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-eth...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56 |r,THB:16:15:11:25.26.27,20:29:11:25.26.27|
Show InChI InChI=1S/C25H30N2O3/c1-3-27-17-7-5-4-6-15(17)16-13-25(29)19-12-14-8-9-18(28)22-20(14)24(25,10-11-26(19)2)23(30-22)21(16)27/h8-9,19,23,28-29H,3-7,10-13H2,1-2H3/t19?,23-,24-,25+/m0/s1
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168n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from human recombinant kappa opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50157796
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-eth...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56 |r,THB:16:15:11:25.26.27,20:29:11:25.26.27|
Show InChI InChI=1S/C25H30N2O3/c1-3-27-17-7-5-4-6-15(17)16-13-25(29)19-12-14-8-9-18(28)22-20(14)24(25,10-11-26(19)2)23(30-22)21(16)27/h8-9,19,23,28-29H,3-7,10-13H2,1-2H3/t19?,23-,24-,25+/m0/s1
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n/an/an/an/a 98n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Activity at human recombinant kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50157796
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-eth...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56 |r,THB:16:15:11:25.26.27,20:29:11:25.26.27|
Show InChI InChI=1S/C25H30N2O3/c1-3-27-17-7-5-4-6-15(17)16-13-25(29)19-12-14-8-9-18(28)22-20(14)24(25,10-11-26(19)2)23(30-22)21(16)27/h8-9,19,23,28-29H,3-7,10-13H2,1-2H3/t19?,23-,24-,25+/m0/s1
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n/an/an/an/a 175n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Activity at human recombinant mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50157796
PNG
(6,7-didehydro-3,14-dihydroxy-4,5alpha-epoxy-1'-eth...)
Show SMILES CCn1c2CCCCc2c2C[C@@]3(O)C4Cc5ccc(O)c6O[C@@H](c12)[C@]3(CCN4C)c56 |r,THB:16:15:11:25.26.27,20:29:11:25.26.27|
Show InChI InChI=1S/C25H30N2O3/c1-3-27-17-7-5-4-6-15(17)16-13-25(29)19-12-14-8-9-18(28)22-20(14)24(25,10-11-26(19)2)23(30-22)21(16)27/h8-9,19,23,28-29H,3-7,10-13H2,1-2H3/t19?,23-,24-,25+/m0/s1
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n/an/an/an/a 10n/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Activity at human recombinant delta opioid receptor expressed in CHO cells by [35S]GTP-gamma-S binding assay


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair