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BDBM50098673 17-(2-methyl-2-propenyl)-6,7-dehydro-4,5alpha-epoxy-3,14-dihydroxy-6,7:2',3'-indolomorphinan

SMILES: CC(=C)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O

InChI Key: InChIKey=AQESDYHCPQZRRJ-DYZJZLFBSA-N

Data: 6 KI

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 = 50098673   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Delta-type opioid receptor


(MOUSE)
BDBM50098673
PNG
(17-(2-methyl-2-propenyl)-6,7-dehydro-4,5alpha-epox...)
Show SMILES CC(=C)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O
Show InChI InChI=1S/C25H24N2O3/c1-13(2)27-10-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(12-25(24,29)19(27)11-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,1,9-12H2,2H3/t19?,23-,24-,25+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity of compound on agonist stimulated [35S]GTP-gamma-S binding on delta-opioid receptor


J Med Chem 44: 1471-4 (2001)


Article DOI: 10.1021/jm000511w
BindingDB Entry DOI: 10.7270/Q2PK0GVP
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50098673
PNG
(17-(2-methyl-2-propenyl)-6,7-dehydro-4,5alpha-epox...)
Show SMILES CC(=C)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O
Show InChI InChI=1S/C25H24N2O3/c1-13(2)27-10-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(12-25(24,29)19(27)11-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,1,9-12H2,2H3/t19?,23-,24-,25+/m0/s1
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4.70n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE at delta-opioid receptor


J Med Chem 44: 1471-4 (2001)


Article DOI: 10.1021/jm000511w
BindingDB Entry DOI: 10.7270/Q2PK0GVP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50098673
PNG
(17-(2-methyl-2-propenyl)-6,7-dehydro-4,5alpha-epox...)
Show SMILES CC(=C)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O
Show InChI InChI=1S/C25H24N2O3/c1-13(2)27-10-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(12-25(24,29)19(27)11-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,1,9-12H2,2H3/t19?,23-,24-,25+/m0/s1
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200n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity of compound on agonist stimulated [35S]GTP-gamma-S binding on mu-opioid receptor


J Med Chem 44: 1471-4 (2001)


Article DOI: 10.1021/jm000511w
BindingDB Entry DOI: 10.7270/Q2PK0GVP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50098673
PNG
(17-(2-methyl-2-propenyl)-6,7-dehydro-4,5alpha-epox...)
Show SMILES CC(=C)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O
Show InChI InChI=1S/C25H24N2O3/c1-13(2)27-10-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(12-25(24,29)19(27)11-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,1,9-12H2,2H3/t19?,23-,24-,25+/m0/s1
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740n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Antagonist activity of compound on U50,488H stimulated [35S]GTP-gamma-S binding to opioid receptor kappa 1


J Med Chem 44: 1471-4 (2001)


Article DOI: 10.1021/jm000511w
BindingDB Entry DOI: 10.7270/Q2PK0GVP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50098673
PNG
(17-(2-methyl-2-propenyl)-6,7-dehydro-4,5alpha-epox...)
Show SMILES CC(=C)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O
Show InChI InChI=1S/C25H24N2O3/c1-13(2)27-10-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(12-25(24,29)19(27)11-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,1,9-12H2,2H3/t19?,23-,24-,25+/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 at opioid receptor kappa 1


J Med Chem 44: 1471-4 (2001)


Article DOI: 10.1021/jm000511w
BindingDB Entry DOI: 10.7270/Q2PK0GVP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50098673
PNG
(17-(2-methyl-2-propenyl)-6,7-dehydro-4,5alpha-epox...)
Show SMILES CC(=C)N1CC[C@@]23[C@H]4Oc5c2c(CC1[C@]3(O)Cc1c4[nH]c2ccccc12)ccc5O
Show InChI InChI=1S/C25H24N2O3/c1-13(2)27-10-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(12-25(24,29)19(27)11-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,1,9-12H2,2H3/t19?,23-,24-,25+/m0/s1
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7.90E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO at mu-opioid receptor


J Med Chem 44: 1471-4 (2001)


Article DOI: 10.1021/jm000511w
BindingDB Entry DOI: 10.7270/Q2PK0GVP
More data for this
Ligand-Target Pair