Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50005645   

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 (Rattus norvegicus (rat))	BDBM60212 ((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	0.560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards mu receptor in presence of [3H]-NAL radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50039183 (CHEMBL72850 | {(S)-2-Benzyl-3-[4-(3-hydroxy-phenyl...) Show SMILES CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CCC1(C)c1cccc(O)c1 Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18?,20-,25?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	0.770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards mu receptor in presence of [3H]-NAL radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50039180 (CHEMBL308501 | {2-Benzyl-3-[(3R,4R)-4-(3-hydroxy-p...) Show SMILES C[C@H]1CN(CC(Cc2ccccc2)C(=O)NCC(O)=O)CC[C@@]1(C)c1cccc(O)c1 Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20?,25+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	0.890	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards mu receptor in presence of [3H]-NAL radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50039181 (2-Benzyl-3-[(3R,4R)-4-(3-hydroxy-phenyl)-3,4-dimet...) Show SMILES C[C@H]1CN(CC(Cc2ccccc2)C(O)=O)CC[C@@]1(C)c1cccc(O)c1 Show InChI InChI=1S/C23H29NO3/c1-17-15-24(12-11-23(17,2)20-9-6-10-21(25)14-20)16-19(22(26)27)13-18-7-4-3-5-8-18/h3-10,14,17,19,25H,11-13,15-16H2,1-2H3,(H,26,27)/t17-,19?,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards mu receptor in presence of [3H]-NAL radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50000788 ((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...) Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards mu receptor in presence of [3H]-NAL radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50453378 (CHEMBL2114114) Show SMILES CC(C)COC(=O)CNC(=O)C(CN1CCC(CC1)c1cccc(O)c1)Cc1ccccc1 Show InChI InChI=1S/C27H36N2O4/c1-20(2)19-33-26(31)17-28-27(32)24(15-21-7-4-3-5-8-21)18-29-13-11-22(12-14-29)23-9-6-10-25(30)16-23/h3-10,16,20,22,24,30H,11-15,17-19H2,1-2H3,(H,28,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards mu receptor in presence of [3H]-NAL radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Delta-type opioid receptor (Rattus norvegicus (rat))	BDBM50039183 (CHEMBL72850 | {(S)-2-Benzyl-3-[4-(3-hydroxy-phenyl...) Show SMILES CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CCC1(C)c1cccc(O)c1 Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18?,20-,25?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards delta receptor in rat brain homogenates using [3H]-D-Ala2-D-Leu3-enkephalin as radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50453377 (CHEMBL2115154) Show SMILES CC(C)COC(=O)CNC(=O)[C@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)Cc1ccccc1 Show InChI InChI=1S/C29H40N2O4/c1-21(2)20-35-27(33)17-30-28(34)24(15-23-9-6-5-7-10-23)19-31-14-13-29(4,22(3)18-31)25-11-8-12-26(32)16-25/h5-12,16,21-22,24,32H,13-15,17-20H2,1-4H3,(H,30,34)/t22-,24-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards mu receptor in presence of [3H]-NAL radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM60212 ((4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-bis(o...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O Show InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards kappa receptor in presence of [3H]-EKC radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50453377 (CHEMBL2115154) Show SMILES CC(C)COC(=O)CNC(=O)[C@H](CN1CC[C@](C)([C@@H](C)C1)c1cccc(O)c1)Cc1ccccc1 Show InChI InChI=1S/C29H40N2O4/c1-21(2)20-35-27(33)17-30-28(34)24(15-23-9-6-5-7-10-23)19-31-14-13-29(4,22(3)18-31)25-11-8-12-26(32)16-25/h5-12,16,21-22,24,32H,13-15,17-20H2,1-4H3,(H,30,34)/t22-,24-,29+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards kappa receptor in presence of [3H]-EKC radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50039183 (CHEMBL72850 | {(S)-2-Benzyl-3-[4-(3-hydroxy-phenyl...) Show SMILES CC1CN(C[C@H](Cc2ccccc2)C(=O)NCC(O)=O)CCC1(C)c1cccc(O)c1 Show InChI InChI=1S/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18?,20-,25?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards kappa receptor in presence of [3H]-EKC radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50000788 ((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...) Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O |r| Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Lilly Research Laboratories Curated by ChEMBL					Assay Description Tested for binding affinity towards kappa receptor in presence of [3H]-EKC radioligand				J Med Chem 37: 2262-5 (1994) BindingDB Entry DOI: 10.7270/Q2XP73ZB
					More data for this Ligand-Target Pair