Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50006067   

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
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50374634 (CHEMBL258098) Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50374645 (CHEMBL272939) Show SMILES CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1 Show InChI InChI=1S/C24H32O8/c1-5-29-13-31-17-10-16(21(26)28-4)23(2)8-6-15-22(27)32-18(14-7-9-30-12-14)11-24(15,3)20(23)19(17)25/h7,9,12,15-18,20H,5-6,8,10-11,13H2,1-4H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496725 (CHEMBL3219933) Show SMILES [H][C@]1(CCCCO1)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@]3([H])C(=O)O[C@@H](C[C@]3(C)[C@@]2([H])C1=O)c1ccoc1 |r| Show InChI InChI=1S/C26H34O8/c1-25-9-7-16-24(29)34-19(15-8-11-31-14-15)13-26(16,2)22(25)21(27)18(12-17(25)23(28)30-3)33-20-6-4-5-10-32-20/h8,11,14,16-20,22H,4-7,9-10,12-13H2,1-3H3/t16-,17-,18-,19-,20+,22-,25-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496728 (CHEMBL3219937) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](O[C@H](C)OCC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C25H34O8/c1-6-31-14(2)32-18-11-17(22(27)29-5)24(3)9-7-16-23(28)33-19(15-8-10-30-13-15)12-25(16,4)21(24)20(18)26/h8,10,13-14,16-19,21H,6-7,9,11-12H2,1-5H3/t14-,16+,17+,18+,19+,21+,24+,25+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50159172 ((3S,4aR,4bS,6S,8R,8aR,10aR)-6-Formyloxy-3-furan-3-...) Show SMILES COC(=O)[C@@H]1C[C@H](OC=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 Show InChI InChI=1S/C22H26O8/c1-21-6-4-13-20(26)30-16(12-5-7-28-10-12)9-22(13,2)18(21)17(24)15(29-11-23)8-14(21)19(25)27-3/h5,7,10-11,13-16,18H,4,6,8-9H2,1-3H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496723 (CHEMBL3219943) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OCOC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)C(=O)N1CCCCC1)C(=O)OC |r| Show InChI InChI=1S/C25H37NO8/c1-24-9-8-15-23(30)34-18(21(28)26-10-6-5-7-11-26)13-25(15,2)20(24)19(27)17(33-14-31-3)12-16(24)22(29)32-4/h15-18,20H,5-14H2,1-4H3/t15-,16-,17-,18-,20-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496722 (CHEMBL3219935) Show SMILES [H][C@]1(CCCO1)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@]3([H])C(=O)O[C@@H](C[C@]3(C)[C@@]2([H])C1=O)c1ccoc1 |r| Show InChI InChI=1S/C25H32O8/c1-24-8-6-15-23(28)33-18(14-7-10-30-13-14)12-25(15,2)21(24)20(26)17(11-16(24)22(27)29-3)32-19-5-4-9-31-19/h7,10,13,15-19,21H,4-6,8-9,11-12H2,1-3H3/t15-,16-,17-,18-,19+,21-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	75	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496720 (CHEMBL3219936) Show SMILES [H][C@@]1(CCCO1)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@]3([H])C(=O)O[C@@H](C[C@]3(C)[C@@]2([H])C1=O)c1ccoc1 |r| Show InChI InChI=1S/C25H32O8/c1-24-8-6-15-23(28)33-18(14-7-10-30-13-14)12-25(15,2)21(24)20(26)17(11-16(24)22(27)29-3)32-19-5-4-9-31-19/h7,10,13,15-19,21H,4-6,8-9,11-12H2,1-3H3/t15-,16-,17-,18-,19-,21-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496731 (CHEMBL3219944) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)C(=O)N1CCCCC1)C(=O)OC |r| Show InChI InChI=1S/C25H35NO8/c1-14(27)33-17-12-16(22(30)32-4)24(2)9-8-15-23(31)34-18(13-25(15,3)20(24)19(17)28)21(29)26-10-6-5-7-11-26/h15-18,20H,5-13H2,1-4H3/t15-,16-,17-,18-,20-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496721 (CHEMBL3219941) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)OCC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C24H30O9/c1-5-31-22(28)33-16-10-15(20(26)29-4)23(2)8-6-14-21(27)32-17(13-7-9-30-12-13)11-24(14,3)19(23)18(16)25/h7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3/t14-,15-,16-,17-,19-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	171	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496729 (CHEMBL3219934) Show SMILES [H][C@@]1(CCCCO1)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@]3([H])C(=O)O[C@@H](C[C@]3(C)[C@@]2([H])C1=O)c1ccoc1 |r| Show InChI InChI=1S/C26H34O8/c1-25-9-7-16-24(29)34-19(15-8-11-31-14-15)13-26(16,2)22(25)21(27)18(12-17(25)23(28)30-3)33-20-6-4-5-10-32-20/h8,11,14,16-20,22H,4-7,9-10,12-13H2,1-3H3/t16-,17-,18-,19-,20-,22-,25-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496724 (CHEMBL3219938) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](O[C@@H](C)OCC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C25H34O8/c1-6-31-14(2)32-18-11-17(22(27)29-5)24(3)9-7-16-23(28)33-19(15-8-10-30-13-15)12-25(16,4)21(24)20(18)26/h8,10,13-14,16-19,21H,6-7,9,11-12H2,1-5H3/t14-,16-,17-,18-,19-,21-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496726 (CHEMBL3219939) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](O[C@H](CBr)OCC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C25H33BrO8/c1-5-32-19(12-26)33-17-10-16(22(28)30-4)24(2)8-6-15-23(29)34-18(14-7-9-31-13-14)11-25(15,3)21(24)20(17)27/h7,9,13,15-19,21H,5-6,8,10-12H2,1-4H3/t15-,16-,17-,18-,19+,21-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	5.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496727 (CHEMBL3219940) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](O[C@@H](CBr)OCC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C25H33BrO8/c1-5-32-19(12-26)33-17-10-16(22(28)30-4)24(2)8-6-15-23(29)34-18(14-7-9-31-13-14)11-25(15,3)21(24)20(17)27/h7,9,13,15-19,21H,5-6,8,10-12H2,1-4H3/t15-,16-,17-,18-,19-,21-,24-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	7.44E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50496730 (CHEMBL3219942) Show SMILES [H][C@@]12CC[C@@]3(C)[C@@H](C[C@H](OC(=O)NCC)C(=O)[C@]3([H])[C@@]1(C)C[C@H](OC2=O)c1ccoc1)C(=O)OC |r| Show InChI InChI=1S/C24H31NO8/c1-5-25-22(29)33-16-10-15(20(27)30-4)23(2)8-6-14-21(28)32-17(13-7-9-31-12-13)11-24(14,3)19(23)18(16)26/h7,9,12,14-17,19H,5-6,8,10-11H2,1-4H3,(H,25,29)/t14-,15-,16-,17-,19-,23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cell membrane after 2 hrs by scintillation counting analysis				Medchemcomm 2: 1217-1222 (2011) Article DOI: 10.1039/c1md00192b BindingDB Entry DOI: 10.7270/Q22F7RF9
					More data for this Ligand-Target Pair