Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 7646   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Mu-type opioid receptor (Homo sapiens (Human))	BDBM208978 (US9233167, 6-O-mPEG6-Nalbuphine) Show SMILES COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45 |r,TLB:22:23:26.27.44:38.36.37,THB:24:23:26.27.44:38.36.37| Show InChI InChI=1S/C34H53NO10/c1-38-11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-28-7-8-34(37)29-23-26-5-6-27(36)31-30(26)33(34,32(28)45-31)9-10-35(29)24-25-3-2-4-25/h5-6,25,28-29,32,36-37H,2-4,7-24H2,1H3/t28-,29+,32?,33-,34+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	284	n/a	n/a	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM208977 (US9233167, 6-O-mPEG3-Nalbuphine) Show SMILES COCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45 |r,TLB:13:14:17.18.35:29.27.28,THB:15:14:17.18.35:29.27.28| Show InChI InChI=1S/C28H41NO7/c1-32-11-12-33-13-14-34-15-16-35-22-7-8-28(31)23-17-20-5-6-21(30)25-24(20)27(28,26(22)36-25)9-10-29(23)18-19-3-2-4-19/h5-6,19,22-23,26,30-31H,2-4,7-18H2,1H3/t22-,23+,26?,27-,28+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	398	n/a	n/a	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50105085 (17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alp...) Show SMILES O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45 |r| Show InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	DrugBank US Patent	n/a	n/a	752	n/a	n/a	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Homo sapiens (Human))	BDBM208979 (US9233167, 6-O-mPEG9-Nalbuphine) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45 |r,TLB:31:32:35.36.53:47.45.46,THB:33:32:35.36.53:47.45.46| Show InChI InChI=1S/C40H65NO13/c1-44-11-12-45-13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-34-7-8-40(43)35-29-32-5-6-33(42)37-36(32)39(40,38(34)54-37)9-10-41(35)30-31-3-2-4-31/h5-6,31,34-35,38,42-43H,2-4,7-30H2,1H3/t34-,35+,38?,39-,40+/m0/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.01E+3	n/a	n/a	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Homo sapiens (Human))	BDBM208979 (US9233167, 6-O-mPEG9-Nalbuphine) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45 |r,TLB:31:32:35.36.53:47.45.46,THB:33:32:35.36.53:47.45.46| Show InChI InChI=1S/C40H65NO13/c1-44-11-12-45-13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-34-7-8-40(43)35-29-32-5-6-33(42)37-36(32)39(40,38(34)54-37)9-10-41(35)30-31-3-2-4-31/h5-6,31,34-35,38,42-43H,2-4,7-30H2,1H3/t34-,35+,38?,39-,40+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	8.97E+3	n/a	n/a	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM208979 (US9233167, 6-O-mPEG9-Nalbuphine) Show SMILES COCCOCCOCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45 |r,TLB:31:32:35.36.53:47.45.46,THB:33:32:35.36.53:47.45.46| Show InChI InChI=1S/C40H65NO13/c1-44-11-12-45-13-14-46-15-16-47-17-18-48-19-20-49-21-22-50-23-24-51-25-26-52-27-28-53-34-7-8-40(43)35-29-32-5-6-33(42)37-36(32)39(40,38(34)54-37)9-10-41(35)30-31-3-2-4-31/h5-6,31,34-35,38,42-43H,2-4,7-30H2,1H3/t34-,35+,38?,39-,40+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	485	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM208977 (US9233167, 6-O-mPEG3-Nalbuphine) Show SMILES COCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45 |r,TLB:13:14:17.18.35:29.27.28,THB:15:14:17.18.35:29.27.28| Show InChI InChI=1S/C28H41NO7/c1-32-11-12-33-13-14-34-15-16-35-22-7-8-28(31)23-17-20-5-6-21(30)25-24(20)27(28,26(22)36-25)9-10-29(23)18-19-3-2-4-19/h5-6,19,22-23,26,30-31H,2-4,7-18H2,1H3/t22-,23+,26?,27-,28+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	26.8	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50105085 (17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alp...) Show SMILES O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45 |r| Show InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	DrugBank US Patent	n/a	n/a	n/a	n/a	25.1	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM208978 (US9233167, 6-O-mPEG6-Nalbuphine) Show SMILES COCCOCCOCCOCCOCCOCCO[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC1CCC1)c45 |r,TLB:22:23:26.27.44:38.36.37,THB:24:23:26.27.44:38.36.37| Show InChI InChI=1S/C34H53NO10/c1-38-11-12-39-13-14-40-15-16-41-17-18-42-19-20-43-21-22-44-28-7-8-34(37)29-23-26-5-6-27(36)31-30(26)33(34,32(28)45-31)9-10-35(29)24-25-3-2-4-25/h5-6,25,28-29,32,36-37H,2-4,7-24H2,1H3/t28-,29+,32?,33-,34+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	n/a	164	n/a	n/a	7.4	30
Nektar Therapeutics US Patent					Assay Description Test compound and/or vehicle was preincubated with the cell membranes and 3 uM GDP in modified HEPES buffer (pH 7.4) for 20 minutes, followed by addi...				US Patent US9233167 (2016) BindingDB Entry DOI: 10.7270/Q25T3J97
					More data for this Ligand-Target Pair