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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 451.6
BDBM14163

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM14163
PNG
(US8846929, 240)
Show SMILES [H][C@]12CCC[C@]([H])(C[C@@]([H])(C1)n1c3ccccc3nc(C(=O)OCC)c1=O)N2C1CCCCCCC1 |r,TLB:11:8:27:2.4.3|
Show InChI InChI=1S/C27H37N3O3/c1-2-33-27(32)25-26(31)30(24-16-9-8-15-23(24)28-25)22-17-20-13-10-14-21(18-22)29(20)19-11-6-4-3-5-7-12-19/h8-9,15-16,19-22H,2-7,10-14,17-18H2,1H3/t20-,21+,22+
KEGG

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antibodypedia
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US Patent
40.3n/an/an/an/an/an/a7.4n/a



Purdue Pharma L.P.; Shionogi & Co., Ltd.

US Patent


Assay Description
Radioligand binding assays (screening and dose-displacement) used 0.1nM [3H]-nociceptin (NEN; 87.7 Cl/nimole) with 10-20 ug membrane protein in a fin...


US Patent US8846929 (2014)


BindingDB Entry DOI: 10.7270/Q2G44P04
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM14163
PNG
(US8846929, 240)
Show SMILES [H][C@]12CCC[C@]([H])(C[C@@]([H])(C1)n1c3ccccc3nc(C(=O)OCC)c1=O)N2C1CCCCCCC1 |r,TLB:11:8:27:2.4.3|
Show InChI InChI=1S/C27H37N3O3/c1-2-33-27(32)25-26(31)30(24-16-9-8-15-23(24)28-25)22-17-20-13-10-14-21(18-22)29(20)19-11-6-4-3-5-7-12-19/h8-9,15-16,19-22H,2-7,10-14,17-18H2,1H3/t20-,21+,22+
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US Patent
46.3n/an/an/an/an/an/a7.4n/a



Purdue Pharma L.P.; Shionogi & Co., Ltd.

US Patent


Assay Description
Radioligand dose displacement assays used 0.4-0.8nM [3H]-U69,593 (NEN; 40 Ci/mmole) with 10-20 ug membrane protein (recombinant kappa opioid receptor...


US Patent US8846929 (2014)


BindingDB Entry DOI: 10.7270/Q2G44P04
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM14163
PNG
(US8846929, 240)
Show SMILES [H][C@]12CCC[C@]([H])(C[C@@]([H])(C1)n1c3ccccc3nc(C(=O)OCC)c1=O)N2C1CCCCCCC1 |r,TLB:11:8:27:2.4.3|
Show InChI InChI=1S/C27H37N3O3/c1-2-33-27(32)25-26(31)30(24-16-9-8-15-23(24)28-25)22-17-20-13-10-14-21(18-22)29(20)19-11-6-4-3-5-7-12-19/h8-9,15-16,19-22H,2-7,10-14,17-18H2,1H3/t20-,21+,22+
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US Patent
480n/an/an/an/an/an/a7.4n/a



Purdue Pharma L.P.; Shionogi & Co., Ltd.

US Patent


Assay Description
Radioligand dose-displacement binding assays for u-opioid receptors used 0.2nM[3H]-diprenorphine (NEN, Boston, Mass.), with 5-20mg membrane protein/w...


US Patent US8846929 (2014)


BindingDB Entry DOI: 10.7270/Q2G44P04
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM14163
PNG
(US8846929, 240)
Show SMILES [H][C@]12CCC[C@]([H])(C[C@@]([H])(C1)n1c3ccccc3nc(C(=O)OCC)c1=O)N2C1CCCCCCC1 |r,TLB:11:8:27:2.4.3|
Show InChI InChI=1S/C27H37N3O3/c1-2-33-27(32)25-26(31)30(24-16-9-8-15-23(24)28-25)22-17-20-13-10-14-21(18-22)29(20)19-11-6-4-3-5-7-12-19/h8-9,15-16,19-22H,2-7,10-14,17-18H2,1H3/t20-,21+,22+
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US Patent
4.12E+4n/an/an/an/an/an/a7.4n/a



Purdue Pharma L.P.; Shionogi & Co., Ltd.

US Patent


Assay Description
Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid recepto...


US Patent US8846929 (2014)


BindingDB Entry DOI: 10.7270/Q2G44P04
More data for this
Ligand-Target Pair