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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 520.6
BDBM173467

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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM173467
PNG
(US9096606, 4)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:28.27:3.4|
Show InChI InChI=1S/C32H39FNO4/c1-34(17-20-3-4-20)14-13-31-27-22-7-10-25(35)28(27)38-29(31)32(36-2)12-11-30(31,26(34)15-22)16-23(32)19-37-18-21-5-8-24(33)9-6-21/h5-10,20,23,26,29,35H,3-4,11-19H2,1-2H3/t23-,26-,29-,30-,31+,32-/m1/s1
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US Patent
0.260 -50.9n/an/an/an/an/a7.44



Purdue Pharma, L.P.

US Patent


Assay Description
Membranes from recombinant HEK-293 cells expressing the human kippa opioid receptor (cloned in house) were prepared by lysing cells in ice cold hypot...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM173467
PNG
(US9096606, 4)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:28.27:3.4|
Show InChI InChI=1S/C32H39FNO4/c1-34(17-20-3-4-20)14-13-31-27-22-7-10-25(35)28(27)38-29(31)32(36-2)12-11-30(31,26(34)15-22)16-23(32)19-37-18-21-5-8-24(33)9-6-21/h5-10,20,23,26,29,35H,3-4,11-19H2,1-2H3/t23-,26-,29-,30-,31+,32-/m1/s1
PDB

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US Patent
9.55 -49.6n/an/an/an/an/a7.450



Purdue Pharma, L.P.

US Patent


Assay Description
Radioligand dose-displacement binding assays for -opioid receptors used 0.3 nM [3H]-diprenorphine (Perkin Elmer, Shelton, Conn.), with 5 mg membrane ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM173467
PNG
(US9096606, 4)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:28.27:3.4|
Show InChI InChI=1S/C32H39FNO4/c1-34(17-20-3-4-20)14-13-31-27-22-7-10-25(35)28(27)38-29(31)32(36-2)12-11-30(31,26(34)15-22)16-23(32)19-37-18-21-5-8-24(33)9-6-21/h5-10,20,23,26,29,35H,3-4,11-19H2,1-2H3/t23-,26-,29-,30-,31+,32-/m1/s1
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US Patent
175n/an/an/an/an/an/a7.4n/a



Purdue Pharma, L.P.

US Patent


Assay Description
δ-opioid Receptor Binding Assay Procedures were conducted as follows. Radioligand dose-displacement assays used 0.3 nM [3H]-Naltrindole (Perkin ...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair
Opioid growth factor receptor-like protein 1


(Homo sapiens (Human))
BDBM173467
PNG
(US9096606, 4)
Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1COCc1ccc(F)cc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[N]1(C)CC1CC1)c45 |r,TLB:8:7:28.27:3.4|
Show InChI InChI=1S/C32H39FNO4/c1-34(17-20-3-4-20)14-13-31-27-22-7-10-25(35)28(27)38-29(31)32(36-2)12-11-30(31,26(34)15-22)16-23(32)19-37-18-21-5-8-24(33)9-6-21/h5-10,20,23,26,29,35H,3-4,11-19H2,1-2H3/t23-,26-,29-,30-,31+,32-/m1/s1
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
>2.00E+4>-24.9n/an/an/an/an/a7.44



Purdue Pharma, L.P.

US Patent


Assay Description
Membranes from recombinant HEK-293 cells expressing the human opioid receptor-like receptor (ORL-1) (Perkin Elmer, Shelton, Conn.) were prepared by l...


US Patent US9096606 (2015)


BindingDB Entry DOI: 10.7270/Q2J101XF
More data for this
Ligand-Target Pair