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Compile Data Set for Download or QSAR

Found 909 hits with Last Name = 'park' and Initial = 'jh'   
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))
BDBM142712
PNG
(US8937084, 14)
Show SMILES C[C@H](N)C(=O)N1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc24)[C@@H]3C1
Show InChI InChI=1/C22H31N3O2/c1-14(23)21(27)25-9-7-22-6-8-24(12-15-2-3-15)20(19(22)13-25)10-16-4-5-17(26)11-18(16)22/h4-5,11,14-15,19-20,26H,2-3,6-10,12-13,23H2,1H3/t14-,19-,20+,22+/s2
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US Patent
0.0900 -62.1n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142705
PNG
(US8937084, 7)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CNC(=O)C[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C19H24N2O2/c22-14-4-3-13-7-17-16-10-20-18(23)9-19(16,15(13)8-14)5-6-21(17)11-12-1-2-12/h3-4,8,12,16-17,22H,1-2,5-7,9-11H2,(H,20,23)/t16-,17+,19+/s2
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US Patent
0.180 -60.3n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142711
PNG
(US8937084, 13)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CNCC[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C19H26N2O/c22-15-4-3-14-9-18-17-11-20-7-5-19(17,16(14)10-15)6-8-21(18)12-13-1-2-13/h3-4,10,13,17-18,20,22H,1-2,5-9,11-12H2/t17-,18+,19-/s2
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US Patent
0.210 -59.9n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142709
PNG
(US8937084, 11)
Show SMILES NC(=O)CN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc24)[C@@H]3C1
Show InChI InChI=1/C21H29N3O2/c22-20(26)13-23-7-5-21-6-8-24(11-14-1-2-14)19(18(21)12-23)9-15-3-4-16(25)10-17(15)21/h3-4,10,14,18-19,25H,1-2,5-9,11-13H2,(H2,22,26)/t18-,19+,21-/s2
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US Patent
0.260 -59.3n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B (STK17B)


(Homo sapiens (Human))
BDBM50166121
PNG
(CHEMBL3797480)
Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+
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PubMed
0.260n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...


Bioorg Med Chem Lett 26: 2719-23 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.111
BindingDB Entry DOI: 10.7270/Q2N29ZTZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142702
PNG
(US8937084, 4)
Show SMILES NC(=O)CN1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
Show InChI InChI=1/C21H27N3O3/c22-19(26)12-24-11-17-18-7-14-3-4-15(25)8-16(14)21(17,9-20(24)27)5-6-23(18)10-13-1-2-13/h3-4,8,13,17-18,25H,1-2,5-7,9-12H2,(H2,22,26)/t17-,18+,21+/s2
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US Patent
0.550 -57.3n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142710
PNG
(US8937084, 12)
Show SMILES Oc1ccc(CN2CC[C@]34CCN(CC5CC5)[C@H](Cc5ccc(O)cc35)[C@@H]4C2)cc1
Show InChI InChI=1/C26H32N2O2/c29-21-6-3-18(4-7-21)15-27-11-9-26-10-12-28(16-19-1-2-19)25(24(26)17-27)13-20-5-8-22(30)14-23(20)26/h3-8,14,19,24-25,29-30H,1-2,9-13,15-17H2/t24-,25+,26-/s2
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US Patent
0.980 -55.7n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142704
PNG
(US8937084, 6)
Show SMILES Oc1ccc(CN2cc3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C26H28N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,16-17,24,29-30H,1-2,9-11,13-15H2/t24-,26-/s2
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1.27 -55.0n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142713
PNG
(US8937084, 15)
Show SMILES OC(=O)CN1CC[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc24)[C@@H]3C1
Show InChI InChI=1/C21H28N2O3/c24-16-4-3-15-9-19-18-12-22(13-20(25)26)7-5-21(18,17(15)10-16)6-8-23(19)11-14-1-2-14/h3-4,10,14,18-19,24H,1-2,5-9,11-13H2,(H,25,26)/t18-,19+,21-/s2
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US Patent
2.52 -53.2n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50159089
PNG
(CHEMBL180523 | N,N-Dibutyl-2-[6,8-dichloro-2-(4-ch...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl3N3O/c1-3-5-11-28(12-6-4-2)21(30)14-20-22(16-7-9-17(24)10-8-16)27-23-19(26)13-18(25)15-29(20)23/h7-10,13,15H,3-6,11-12,14H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50045877
PNG
(2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylac...)
Show SMILES CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142706
PNG
(US8937084, 8)
Show SMILES OC(=O)CN1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
Show InChI InChI=1/C21H26N2O4/c24-15-4-3-14-7-18-17-11-23(12-20(26)27)19(25)9-21(17,16(14)8-15)5-6-22(18)10-13-1-2-13/h3-4,8,13,17-18,24H,1-2,5-7,9-12H2,(H,26,27)/t17-,18+,21+/s2
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US Patent
4.03 -51.9n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM142705
PNG
(US8937084, 7)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CNC(=O)C[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C19H24N2O2/c22-14-4-3-13-7-17-16-10-20-18(23)9-19(16,15(13)8-14)5-6-21(17)11-12-1-2-12/h3-4,8,12,16-17,22H,1-2,5-7,9-11H2,(H,20,23)/t16-,17+,19+/s2
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US Patent
5.61 -51.0n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142701
PNG
(US8937084, 3)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4CNC(=O)C[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C20H26N2O2/c1-24-15-5-4-14-8-18-17-11-21-19(23)10-20(17,16(14)9-15)6-7-22(18)12-13-2-3-13/h4-5,9,13,17-18H,2-3,6-8,10-12H2,1H3,(H,21,23)/t17-,18+,20+/s2
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US Patent
5.84 -50.9n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142703
PNG
(US8937084, 5)
Show SMILES Oc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C26H30N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,17,23-24,29-30H,1-2,9-11,13-16H2/t23-,24+,26+/s2
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US Patent
6.27 -50.7n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50181821
PNG
(CHEMBL202071 | O-(p-trifluoromethyl)benzyl-tyramin...)
Show SMILES NCCc1ccc(OCc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C16H16F3NO/c17-16(18,19)14-5-1-13(2-6-14)11-21-15-7-3-12(4-8-15)9-10-20/h1-8H,9-11,20H2
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6.90n/an/an/an/an/an/an/an/a



Yonsei University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human MAO-B using varying level of benzylamine substrate preincubated for 15 mins followed by substrate additio...


Bioorg Med Chem 26: 232-244 (2018)

More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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8.90n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM142703
PNG
(US8937084, 5)
Show SMILES Oc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C26H30N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,17,23-24,29-30H,1-2,9-11,13-16H2/t23-,24+,26+/s2
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US Patent
12.8 -48.8n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142700
PNG
(US8937084, 2)
Show SMILES COc1ccc(CN2C=C3[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C28H32N2O3/c1-32-22-8-5-20(6-9-22)17-30-18-25-26-13-21-7-10-23(33-2)14-24(21)28(25,15-27(30)31)11-12-29(26)16-19-3-4-19/h5-10,14,18-19,26H,3-4,11-13,15-17H2,1-2H3/t26-,28-/s2
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13.1 -48.8n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM142705
PNG
(US8937084, 7)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CNC(=O)C[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C19H24N2O2/c22-14-4-3-13-7-17-16-10-20-18(23)9-19(16,15(13)8-14)5-6-21(17)11-12-1-2-12/h3-4,8,12,16-17,22H,1-2,5-7,9-11H2,(H,20,23)/t16-,17+,19+/s2
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15.0 -48.4n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM142706
PNG
(US8937084, 8)
Show SMILES OC(=O)CN1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
Show InChI InChI=1/C21H26N2O4/c24-15-4-3-14-7-18-17-11-23(12-20(26)27)19(25)9-21(17,16(14)8-15)5-6-22(18)10-13-1-2-13/h3-4,8,13,17-18,24H,1-2,5-7,9-12H2,(H,26,27)/t17-,18+,21+/s2
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21.2 -47.5n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM142704
PNG
(US8937084, 6)
Show SMILES Oc1ccc(CN2cc3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C26H28N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,16-17,24,29-30H,1-2,9-11,13-15H2/t24-,26-/s2
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22.8 -47.3n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM142703
PNG
(US8937084, 5)
Show SMILES Oc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C26H30N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,17,23-24,29-30H,1-2,9-11,13-16H2/t23-,24+,26+/s2
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22.9 -47.3n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50210940
PNG
(CHEMBL3948914)
Show SMILES CC(C)c1ccc(C)c(NC(=O)Cn2c(Cc3c(Cl)cccc3Cl)nc3ccccc23)c1
Show InChI InChI=1S/C26H25Cl2N3O/c1-16(2)18-12-11-17(3)23(13-18)30-26(32)15-31-24-10-5-4-9-22(24)29-25(31)14-19-20(27)7-6-8-21(19)28/h4-13,16H,14-15H2,1-3H3,(H,30,32)
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23n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
BindingDB Entry DOI: 10.7270/Q25Q4Z83
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM142702
PNG
(US8937084, 4)
Show SMILES NC(=O)CN1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
Show InChI InChI=1/C21H27N3O3/c22-19(26)12-24-11-17-18-7-14-3-4-15(25)8-16(14)21(17,9-20(24)27)5-6-23(18)10-13-1-2-13/h3-4,8,13,17-18,25H,1-2,5-7,9-12H2,(H2,22,26)/t17-,18+,21+/s2
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24.4 -47.1n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50197240
PNG
(CHEMBL248088 | KYS-05080 | N-Benzyl-2-{3-biphenyl-...)
Show SMILES CN(CCCCCN1CCCC1)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C39H45N5O/c1-42(25-11-4-12-26-43-27-13-14-28-43)39-41-36-20-10-9-19-35(36)37(29-38(45)40-30-31-15-5-2-6-16-31)44(39)34-23-21-33(22-24-34)32-17-7-3-8-18-32/h2-3,5-10,15-24,37H,4,11-14,25-30H2,1H3,(H,40,45)
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29n/an/an/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Mixed/noncompetitive inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addi...


Bioorg Med Chem Lett 27: 1179-1185 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.068
BindingDB Entry DOI: 10.7270/Q2P271CH
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM162697
PNG
(US9056836, 11 | US9056836, 11/13 | US9056836, 13)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O
Show InChI InChI=1/C22H27NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11-12,14,19,24H,1-4,7-10,13H2,(H,25,26)(H,27,28)/b18-12+/t19-,22+/s2
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33.1 -42.7n/an/an/an/an/a7.425



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 ug membrane protein (recombinant ...


US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142708
PNG
(US8937084, 10)
Show SMILES COc1ccc2C[C@@H]3[C@@H]4CNCC[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C20H28N2O/c1-23-16-5-4-15-10-19-18-12-21-8-6-20(18,17(15)11-16)7-9-22(19)13-14-2-3-14/h4-5,11,14,18-19,21H,2-3,6-10,12-13H2,1H3/t18-,19+,20-/s2
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37 -46.0n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336803
PNG
((S)-2-(4-(4-chloro-2-fluoro- phenoxy)phenyl)-6-(((...)
Show SMILES NC(=O)c1cc(CNC2CCNC2=O)nc(n1)-c1ccc(Oc2ccc(Cl)cc2F)cc1
Show InChI InChI=1/C22H19ClFN5O3/c23-13-3-6-19(16(24)9-13)32-15-4-1-12(2-5-15)21-28-14(10-18(29-21)20(25)30)11-27-17-7-8-26-22(17)31/h1-6,9-10,17,27H,7-8,11H2,(H2,25,30)(H,26,31)
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41n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM162698
PNG
(US9056836, 12)
Show SMILES CN(C)C(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O
Show InChI InChI=1/C24H32N2O4/c1-25(2)22(28)4-3-9-24-10-11-26(15-16-5-6-16)21(20(24)14-23(29)30)12-17-7-8-18(27)13-19(17)24/h7-8,13-14,16,21,27H,3-6,9-12,15H2,1-2H3,(H,29,30)/b20-14+/t21-,24+/s2
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42.5 -42.1n/an/an/an/an/a7.425



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 ug membrane protein (recombinant ...


US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336823
PNG
(6-(((2S,3R)-2-carbamoyl-3- hydroxypyrrolidin-1-yl)...)
Show SMILES NC(=O)[C@@H]1[C@H](O)CCN1Cc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1/C24H22F3N5O4/c25-24(26,27)14-3-7-17(8-4-14)36-16-5-1-13(2-6-16)23-30-15(11-18(31-23)21(28)34)12-32-10-9-19(33)20(32)22(29)35/h1-8,11,19-20,33H,9-10,12H2,(H2,28,34)(H2,29,35)/t19-,20+/s2
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46n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM142702
PNG
(US8937084, 4)
Show SMILES NC(=O)CN1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
Show InChI InChI=1/C21H27N3O3/c22-19(26)12-24-11-17-18-7-14-3-4-15(25)8-16(14)21(17,9-20(24)27)5-6-23(18)10-13-1-2-13/h3-4,8,13,17-18,25H,1-2,5-7,9-12H2,(H2,22,26)/t17-,18+,21+/s2
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49.0 -45.2n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM142711
PNG
(US8937084, 13)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CNCC[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C19H26N2O/c22-15-4-3-14-9-18-17-11-20-7-5-19(17,16(14)10-15)6-8-21(18)12-13-1-2-13/h3-4,10,13,17-18,20,22H,1-2,5-9,11-12H2/t17-,18+,19-/s2
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50.4 -45.1n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))
BDBM50222222
PNG
(CHEMBL394956 | KYS-05090 | N-benzyl-2-(3-(biphenyl...)
Show SMILES CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C37H43N5O/c1-40(2)25-13-6-14-26-41(3)37-39-34-20-12-11-19-33(34)35(27-36(43)38-28-29-15-7-4-8-16-29)42(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,38,43)
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51n/an/an/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Mixed/noncompetitive inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addi...


Bioorg Med Chem Lett 27: 1179-1185 (2017)


Article DOI: 10.1016/j.bmcl.2017.01.068
BindingDB Entry DOI: 10.7270/Q2P271CH
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336819
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-(4-(trifluo...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C23H24F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1,3-4,7-8,11,17H,2,5-6,9-10,12-13H2,(H2,27,33)(H,28,32)
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59n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM162696
PNG
(US9056836, 10)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)[C@@H]2CC(O)=O
Show InChI InChI=1/C22H29NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11,14,18-19,24H,1-4,7-10,12-13H2,(H,25,26)(H,27,28)/t18-,19+,22-/s2
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64.5 -41.0n/an/an/an/an/a7.425



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 ug membrane protein (recombinant ...


US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM162697
PNG
(US9056836, 11 | US9056836, 11/13 | US9056836, 13)
Show SMILES OC(=O)CCC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc13)\C2=C/C(O)=O
Show InChI InChI=1/C22H27NO5/c24-16-6-5-15-10-19-18(12-21(27)28)22(17(15)11-16,7-1-2-20(25)26)8-9-23(19)13-14-3-4-14/h5-6,11-12,14,19,24H,1-4,7-10,13H2,(H,25,26)(H,27,28)/b18-12+/t19-,22+/s2
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66.8 -41.0n/an/an/an/an/a7.425



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 ug membrane protein (recombinant ...


US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM162701
PNG
(US9056836, 22)
Show SMILES COc1ccc2C[C@@H]3[C@H](CO)[C@](CC(N)=O)(CCN3CC3CC3)c2c1
Show InChI InChI=1/C20H28N2O3/c1-25-15-5-4-14-8-18-17(12-23)20(10-19(21)24,16(14)9-15)6-7-22(18)11-13-2-3-13/h4-5,9,13,17-18,23H,2-3,6-8,10-12H2,1H3,(H2,21,24)/t17-,18+,20-/s2
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79.1 -40.5n/an/an/an/an/a7.425



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 ug membrane protein (recombinant ...


US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336814
PNG
(6-((3-oxopiperazin-1-yl)- methyl)-2-(4-(4-(trifluo...)
Show SMILES NC(=O)c1cc(CN2CCNC(=O)C2)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1S/C23H20F3N5O3/c24-23(25,26)15-3-7-18(8-4-15)34-17-5-1-14(2-6-17)22-29-16(11-19(30-22)21(27)33)12-31-10-9-28-20(32)13-31/h1-8,11H,9-10,12-13H2,(H2,27,33)(H,28,32)
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80n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM142706
PNG
(US8937084, 8)
Show SMILES OC(=O)CN1C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O
Show InChI InChI=1/C21H26N2O4/c24-15-4-3-14-7-18-17-11-23(12-20(26)27)19(25)9-21(17,16(14)8-15)5-6-22(18)10-13-1-2-13/h3-4,8,13,17-18,24H,1-2,5-7,9-12H2,(H,26,27)/t17-,18+,21+/s2
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US Patent
82.2 -43.8n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM162700
PNG
(US9056836, 19)
Show SMILES COc1ccc2C[C@@H]3[C@H](CO)[C@](CCO)(CCN3CC3CC3)c2c1
Show InChI InChI=1/C20H29NO3/c1-24-16-5-4-15-10-19-18(13-23)20(7-9-22,17(15)11-16)6-8-21(19)12-14-2-3-14/h4-5,11,14,18-19,22-23H,2-3,6-10,12-13H2,1H3/t18-,19+,20-/s2
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US Patent
89.6 -40.2n/an/an/an/an/a7.425



Purdue Pharma LP

US Patent


Assay Description
Radioligand dose displacement assays used 0.4 nM [3]-U69,593 (GE Healthcare, Piscataway, N.J.; 40 Ci/mmole) with 15 ug membrane protein (recombinant ...


US Patent US9056836 (2015)


BindingDB Entry DOI: 10.7270/Q2HM575H
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336815
PNG
(6-((((R)-2-oxopyrrolidin-3- yl)amino)methyl)-2-(4-...)
Show SMILES NC(=O)c1cc(CN[C@@H]2CCNC2=O)nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C23H24F3N5O3/c24-23(25,26)14-3-7-17(8-4-14)34-16-5-1-13(2-6-16)21-30-15(11-19(31-21)20(27)32)12-29-18-9-10-28-22(18)33/h1,3-4,7-8,11,16,18,29H,2,5-6,9-10,12H2,(H2,27,32)(H,28,33)/t16?,18-/s2
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117n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336808
PNG
((S)-6-(((1-amino-3-hydroxy-1- oxopropan-2-yl)amino...)
Show SMILES NC(=O)[C@H](CO)NCc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O
Show InChI InChI=1/C22H20F3N5O4/c23-22(24,25)13-3-7-16(8-4-13)34-15-5-1-12(2-6-15)21-29-14(9-17(30-21)19(26)32)10-28-18(11-31)20(27)33/h1-9,18,28,31H,10-11H2,(H2,26,32)(H2,27,33)/t18-/s2
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145n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM142711
PNG
(US8937084, 13)
Show SMILES Oc1ccc2C[C@@H]3[C@@H]4CNCC[C@]4(CCN3CC3CC3)c2c1
Show InChI InChI=1/C19H26N2O/c22-15-4-3-14-9-18-17-11-20-7-5-19(17,16(14)10-15)6-8-21(18)12-13-1-2-13/h3-4,10,13,17-18,20,22H,1-2,5-9,11-12H2/t17-,18+,19-/s2
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US Patent
174 -41.8n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336811
PNG
(6-((((S)-1-amino-1-oxopropan- 2-yl)amino)methyl)-2...)
Show SMILES C[C@H](NCc1cc(nc(n1)C1=CCC(CC1)Oc1ccc(cc1)C(F)(F)F)C(N)=O)C(N)=O
Show InChI InChI=1/C22H24F3N5O3/c1-12(19(26)31)28-11-15-10-18(20(27)32)30-21(29-15)13-2-6-16(7-3-13)33-17-8-4-14(5-9-17)22(23,24)25/h2,4-5,8-10,12,16,28H,3,6-7,11H2,1H3,(H2,26,31)(H2,27,32)/t12-,16?/s2
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175n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142707
PNG
(US8937084, 9)
Show SMILES COc1ccc(CN2CC[C@]34CCN(CC5CC5)[C@H](Cc5ccc(OC)cc35)[C@@H]4C2)cc1
Show InChI InChI=1/C28H36N2O2/c1-31-23-8-5-20(6-9-23)17-29-13-11-28-12-14-30(18-21-3-4-21)27(26(28)19-29)15-22-7-10-24(32-2)16-25(22)28/h5-10,16,21,26-27H,3-4,11-15,17-19H2,1-2H3/t26-,27+,28-/s2
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204 -41.4n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM142700
PNG
(US8937084, 2)
Show SMILES COc1ccc(CN2C=C3[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C28H32N2O3/c1-32-22-8-5-20(6-9-22)17-30-18-25-26-13-21-7-10-23(33-2)14-24(21)28(25,15-27(30)31)11-12-29(26)16-19-3-4-19/h5-10,14,18-19,26H,3-4,11-13,15-17H2,1-2H3/t26-,28-/s2
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218 -41.2n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336807
PNG
((S)-6-(((1-amino-3-methyl-1- oxobutan-2-yl)amino)m...)
Show SMILES CC(C)[C@H](NCc1cc(nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)C(N)=O)C(N)=O
Show InChI InChI=1/C24H24F3N5O3/c1-13(2)20(22(29)34)30-12-16-11-19(21(28)33)32-23(31-16)14-3-7-17(8-4-14)35-18-9-5-15(6-10-18)24(25,26)27/h3-11,13,20,30H,12H2,1-2H3,(H2,28,33)(H2,29,34)/t20-/s2
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220n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))
BDBM336809
PNG
(6-(((2S, 4R)-2-carbamoyl-4- hydroxypyrrolidin-1-yl...)
Show SMILES NC(=O)c1cc(CN2C[C@H](O)C[C@H]2NC=O)nc(n1)-c1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
Show InChI InChI=1/C24H22F3N5O4/c25-24(26,27)15-3-7-19(8-4-15)36-18-5-1-14(2-6-18)23-30-16(9-20(31-23)22(28)35)11-32-12-17(34)10-21(32)29-13-33/h1-9,13,17,21,34H,10-12H2,(H2,28,35)(H,29,33)/t17-,21+/s2
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342n/an/an/an/an/an/an/an/a



Purdue Pharma LP

US Patent


Assay Description
Cells Manual Electrophysiology: The hNav1.7 expressing HEK-293 cells are plated on 35 mm culture dishes pre-coated with poly-D-lysine in standard DME...


US Patent US9745287 (2017)


Article DOI: 10.1016/j.bmcl.2005.04.079
BindingDB Entry DOI: 10.7270/Q2SJ1NRC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM142699
PNG
(US8937084, 1)
Show SMILES COc1ccc(CN2C[C@H]3[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=O)cc1
Show InChI InChI=1/C28H34N2O3/c1-32-22-8-5-20(6-9-22)17-30-18-25-26-13-21-7-10-23(33-2)14-24(21)28(25,15-27(30)31)11-12-29(26)16-19-3-4-19/h5-10,14,19,25-26H,3-4,11-13,15-18H2,1-2H3/t25-,26+,28+/s2
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US Patent
411 -39.5n/an/an/an/an/a7.450



Purdue Pharma LP

US Patent


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


US Patent US8937084 (2015)


BindingDB Entry DOI: 10.7270/Q2CJ8C5C
More data for this
Ligand-Target Pair
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