Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 5 entry = 50038784   

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))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	DrugBank Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 52: 1553-7 (2009) Article DOI: 10.1021/jm8012272 BindingDB Entry DOI: 10.7270/Q2G44R6N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50249017 (14-O-phenylpropylnaltrexone | 4-cyclopropylmethyl-...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OCCCc1ccccc1 |r| Show InChI InChI=1S/C29H33NO4/c31-22-11-10-21-17-24-29(33-16-4-7-19-5-2-1-3-6-19)13-12-23(32)27-28(29,25(21)26(22)34-27)14-15-30(24)18-20-8-9-20/h1-3,5-6,10-11,20,24,27,31H,4,7-9,12-18H2/t24-,27+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.410	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 52: 1553-7 (2009) Article DOI: 10.1021/jm8012272 BindingDB Entry DOI: 10.7270/Q2G44R6N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50195656 (14beta-4'-Chlorocinnamoylaminodihydronormorphinone...) Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)\C=C\c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C29H29ClN2O4/c30-20-7-3-17(4-8-20)5-10-24(35)31-29-12-11-22(34)27-28(29)13-14-32(16-18-1-2-18)23(29)15-19-6-9-21(33)26(36-27)25(19)28/h3-10,18,23,27,33H,1-2,11-16H2,(H,31,35)/b10-5+/t23-,27+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 52: 1553-7 (2009) Article DOI: 10.1021/jm8012272 BindingDB Entry DOI: 10.7270/Q2G44R6N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50248991 (CHEMBL474755 | N-Cyclopropylmethyl-14beta-cinnamoy...) Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccccc1 |r| Show InChI InChI=1S/C30H31NO5/c1-34-23-11-10-21-17-24-30(36-25(33)12-9-19-5-3-2-4-6-19)14-13-22(32)28-29(30,26(21)27(23)35-28)15-16-31(24)18-20-7-8-20/h2-6,9-12,20,24,28H,7-8,13-18H2,1H3/b12-9+/t24-,28+,29+,30-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 52: 1553-7 (2009) Article DOI: 10.1021/jm8012272 BindingDB Entry DOI: 10.7270/Q2G44R6N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50195674 (1N-[4-cyclopropylmethyl-10-methoxy-14-oxo-(17S)-12...) Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35NC(=O)\C=C\c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C30H31ClN2O4/c1-36-23-10-7-20-16-24-30(32-25(35)11-6-18-4-8-21(31)9-5-18)13-12-22(34)28-29(30,26(20)27(23)37-28)14-15-33(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3,(H,32,35)/b11-6+/t24-,28+,29+,30-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 52: 1553-7 (2009) Article DOI: 10.1021/jm8012272 BindingDB Entry DOI: 10.7270/Q2G44R6N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50249016 (CHEMBL471543 | N-Cyclopropylmethyl-14beta-4'-methy...) Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccc(C)cc1 |r| Show InChI InChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 52: 1553-7 (2009) Article DOI: 10.1021/jm8012272 BindingDB Entry DOI: 10.7270/Q2G44R6N
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50248992 (CHEMBL512526 | N-Cyclopropylmethyl-14beta-4'-chlor...) Show SMILES COc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35OC(=O)\C=C\c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C30H30ClNO5/c1-35-23-10-7-20-16-24-30(37-25(34)11-6-18-4-8-21(31)9-5-18)13-12-22(33)28-29(30,26(20)27(23)36-28)14-15-32(24)17-19-2-3-19/h4-11,19,24,28H,2-3,12-17H2,1H3/b11-6+/t24-,28+,29+,30-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	52	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells				J Med Chem 52: 1553-7 (2009) Article DOI: 10.1021/jm8012272 BindingDB Entry DOI: 10.7270/Q2G44R6N
					More data for this Ligand-Target Pair