Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50035725   

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))	BDBM50018730 (3-(2-Phenethyl-octahydro-isoquinolin-4a-yl)-phenol...) Show SMILES Oc1cccc(c1)C12CCCC[C@H]1CN(CCc1ccccc1)CC2 Show InChI InChI=1S/C23H29NO/c25-22-11-6-10-20(17-22)23-13-5-4-9-21(23)18-24(16-14-23)15-12-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,21,25H,4-5,9,12-16,18H2/t21-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50018728 (3-(2-Methyl-octahydro-isoquinolin-4a-yl)-phenol | ...) Show SMILES CN1CCC2(CCCC[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C16H23NO/c1-17-10-9-16(8-3-2-5-14(16)12-17)13-6-4-7-15(18)11-13/h4,6-7,11,14,18H,2-3,5,8-10,12H2,1H3/t14-,16?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50018728 (3-(2-Methyl-octahydro-isoquinolin-4a-yl)-phenol | ...) Show SMILES CN1CCC2(CCCC[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C16H23NO/c1-17-10-9-16(8-3-2-5-14(16)12-17)13-6-4-7-15(18)11-13/h4,6-7,11,14,18H,2-3,5,8-10,12H2,1H3/t14-,16?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50001023 ((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...) Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3| Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50001023 ((2R,6R,11R)-3-Cyclopropylmethyl-6,11-dimethyl-1,2,...) Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1 |TLB:16:15:1:10.4.3| Show InChI InChI=1S/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50000087 (3-(2-Cyclopropylmethyl-octahydro-isoquinolin-4a-yl...) Show SMILES Oc1cccc(c1)C12CCCC[C@H]1CN(CC1CC1)CC2 Show InChI InChI=1S/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2/t17-,19?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50000087 (3-(2-Cyclopropylmethyl-octahydro-isoquinolin-4a-yl...) Show SMILES Oc1cccc(c1)C12CCCC[C@H]1CN(CC1CC1)CC2 Show InChI InChI=1S/C19H27NO/c21-18-6-3-5-16(12-18)19-9-2-1-4-17(19)14-20(11-10-19)13-15-7-8-15/h3,5-6,12,15,17,21H,1-2,4,7-11,13-14H2/t17-,19?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50000092 ((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...) Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	5.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50367061 (NALORPHINE | NALORPHINE HYDROCHLORIDE) Show SMILES O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45 |r,c:2,TLB:3:4:22.7.6:18.16.17| Show InChI InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	PubMed	6.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50001028 ((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...) Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	PubMed	6.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50367061 (NALORPHINE | NALORPHINE HYDROCHLORIDE) Show SMILES O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45 |r,c:2,TLB:3:4:22.7.6:18.16.17| Show InChI InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/t12-,13+,15-,18-,19-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem Similars	PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50018733 (3-(2-Ethyl-octahydro-isoquinolin-4a-yl)-phenol | C...) Show SMILES CCN1CCC2(CCCC[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C17H25NO/c1-2-18-11-10-17(9-4-3-6-15(17)13-18)14-7-5-8-16(19)12-14/h5,7-8,12,15,19H,2-4,6,9-11,13H2,1H3/t15-,17?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	29	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50018728 (3-(2-Methyl-octahydro-isoquinolin-4a-yl)-phenol | ...) Show SMILES CN1CCC2(CCCC[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C16H23NO/c1-17-10-9-16(8-3-2-5-14(16)12-17)13-6-4-7-15(18)11-13/h4,6-7,11,14,18H,2-3,5,8-10,12H2,1H3/t14-,16?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50018728 (3-(2-Methyl-octahydro-isoquinolin-4a-yl)-phenol | ...) Show SMILES CN1CCC2(CCCC[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C16H23NO/c1-17-10-9-16(8-3-2-5-14(16)12-17)13-6-4-7-15(18)11-13/h4,6-7,11,14,18H,2-3,5,8-10,12H2,1H3/t14-,16?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	61	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50001028 ((+)-PENTAZOCINE | (-)-pentazocine | (2R,6R,11R)-6,...) Show SMILES [#6]-[#6@H]1-[#6@H]-2-[#6]-c3ccc(-[#8])cc3[C@]1([#6])[#6]-[#6]-[#7]-2-[#6]\[#6]=[#6](\[#6])-[#6] |r,TLB:16:15:1:3.4.10| Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50018730 (3-(2-Phenethyl-octahydro-isoquinolin-4a-yl)-phenol...) Show SMILES Oc1cccc(c1)C12CCCC[C@H]1CN(CCc1ccccc1)CC2 Show InChI InChI=1S/C23H29NO/c25-22-11-6-10-20(17-22)23-13-5-4-9-21(23)18-24(16-14-23)15-12-19-7-2-1-3-8-19/h1-3,6-8,10-11,17,21,25H,4-5,9,12-16,18H2/t21-,23?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	89	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50000092 ((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...) Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O |r,c:16,TLB:13:12:8.9.10:3.2.1| Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	167	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Mu-type opioid receptor (Rattus norvegicus (rat))	BDBM50018729 (3-(2-Propyl-octahydro-isoquinolin-4a-yl)-phenol | ...) Show SMILES CCCN1CCC2(CCCC[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C18H27NO/c1-2-11-19-12-10-18(9-4-3-6-16(18)14-19)15-7-5-8-17(20)13-15/h5,7-8,13,16,20H,2-4,6,9-12,14H2,1H3/t16-,18?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	473	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor mu 1 in rat brain using [3H]-NAL as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Cavia porcellus (domestic guinea pig))	BDBM50018733 (3-(2-Ethyl-octahydro-isoquinolin-4a-yl)-phenol | C...) Show SMILES CCN1CCC2(CCCC[C@H]2C1)c1cccc(O)c1 Show InChI InChI=1S/C17H25NO/c1-2-18-11-10-17(9-4-3-6-15(17)13-18)14-7-5-8-16(19)12-14/h5,7-8,12,15,19H,2-4,6,9-11,13H2,1H3/t15-,17?/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	529	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company Curated by ChEMBL					Assay Description Binding affinity to Opioid receptor kappa 1 in guinea pig cortex using [3H]EKC as radioligand				J Med Chem 31: 555-60 (1988) BindingDB Entry DOI: 10.7270/Q2HQ40HR
					More data for this Ligand-Target Pair