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BDBM50058152 7-(2''-Spiroindanyl)Naltrexone::7-(2''-spiroindanyl)naltrexone::CHEMBL610293

SMILES: [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]5(O)CC1(Cc4ccccc4C1)C2=O)ccc3O

InChI Key: InChIKey=WLGQGKOZUDOESI-NZHOUOPXSA-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 = 50058152   
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))
BDBM50058152
PNG
(7-(2''-Spiroindanyl)Naltrexone | 7-(2''-spiroindan...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O
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)

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 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O
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)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50058152
PNG
(7-(2''-Spiroindanyl)Naltrexone | 7-(2''-spiroindan...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O
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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2.80n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membranes.


J Med Chem 40: 3064-70 (1997)

More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50058152
PNG
(7-(2''-Spiroindanyl)Naltrexone | 7-(2''-spiroindan...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O
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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14n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.


J Med Chem 40: 3064-70 (1997)

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 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O
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)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50058152
PNG
(7-(2''-Spiroindanyl)Naltrexone | 7-(2''-spiroindan...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)C1(Cc2ccccc2C1)C[C@@]35O
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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PubMed
>3.00E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of [3H]-U-69,593 binding to Opioid receptor kappa 1 from mouse brain membranes.


J Med Chem 40: 3064-70 (1997)

More data for this
Ligand-Target Pair