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BDBM50088375 1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methyl-amino]-1-oxa-spiro[4.5]dec-7-yl}-pyrrolidinium

SMILES: CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1

InChI Key: InChIKey=DVBJTNONUUBBIZ-QRQMUESOSA-O

Data: 3 KI  1 EC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50088375   
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
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50088375
PNG
(1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methy...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:23|
Show InChI InChI=1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/p+1/t24-,25-,30-/m0/s1
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UniChem
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0.640n/an/an/an/an/an/an/an/a



Universit£ di Napoli"Federico II"

Curated by ChEMBL


Assay Description
Inhibition of [3H]- U-69593 binding in cloned rat Opioid receptor kappa 1 expressed in CHO cell line


J Med Chem 43: 2124-34 (2000)


BindingDB Entry DOI: 10.7270/Q23N242D
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50088375
PNG
(1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methy...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:23|
Show InChI InChI=1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/p+1/t24-,25-,30-/m0/s1
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0.640n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of binding of [3H]-U-69,593 to cloned rat Opioid receptor kappa 1 expressed in CHO cell line


Bioorg Med Chem Lett 7: 291-296 (1997)


Article DOI: 10.1016/S0960-894X(96)00615-4
BindingDB Entry DOI: 10.7270/Q2G160VS
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50088375
PNG
(1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methy...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:23|
Show InChI InChI=1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/p+1/t24-,25-,30-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of binding of [3H]-DAGO to rat brain mu opioid receptor


Bioorg Med Chem Lett 7: 291-296 (1997)


Article DOI: 10.1016/S0960-894X(96)00615-4
BindingDB Entry DOI: 10.7270/Q2G160VS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50088375
PNG
(1-{8-[(2,3-Diphenyl-cycloprop-2-enecarbonyl)-methy...)
Show SMILES CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1[NH+]1CCCC1)C(=O)C1C(=C1c1ccccc1)c1ccccc1 |c:23|
Show InChI InChI=1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/p+1/t24-,25-,30-/m0/s1
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n/an/an/an/a 9.60n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Opioid receptor kappa 1 as reduced contraction in electrically stimulated rabbit vas deferens


Bioorg Med Chem Lett 7: 291-296 (1997)


Article DOI: 10.1016/S0960-894X(96)00615-4
BindingDB Entry DOI: 10.7270/Q2G160VS
More data for this
Ligand-Target Pair