Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for assayid = 12 entry = 50033958   

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))	BDBM50004178 (Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r| Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	79	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Partial agonist activity at human KOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...				J Med Chem 54: 6531-7 (2011) Article DOI: 10.1021/jm2003238 BindingDB Entry DOI: 10.7270/Q2NS0V9T
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50026603 (Buprenorphine | CHEBI:3216) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)ccc3O |r,TLB:25:17:4.5.6:9.15.14,18:17:4.5.6:9.15.14,THB:10:9:17:4.5.6,3:4:17:9.15.14,26:23:16.1:18.19| Show InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Partial agonist activity at human KOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...				J Med Chem 54: 6531-7 (2011) Article DOI: 10.1021/jm2003238 BindingDB Entry DOI: 10.7270/Q2NS0V9T
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50354574 (CHEMBL1834413) Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CC4CCC1C4)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r,THB:8:7:29.28:4.3,11:12:18:16.15| Show InChI InChI=1S/C33H45NO4/c1-30(36,16-23-14-20-5-6-21(23)13-20)25-17-31-9-10-33(25,37-2)29-32(31)11-12-34(18-19-3-4-19)26(31)15-22-7-8-24(35)28(38-29)27(22)32/h7-8,19-21,23,25-26,29,35-36H,3-6,9-18H2,1-2H3/t20?,21?,23?,25-,26-,29-,30-,31-,32+,33-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	5.30	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Partial agonist activity at human KOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...				J Med Chem 54: 6531-7 (2011) Article DOI: 10.1021/jm2003238 BindingDB Entry DOI: 10.7270/Q2NS0V9T
					More data for this Ligand-Target Pair
Kappa-type opioid receptor (Homo sapiens (Human))	BDBM50354572 (CHEMBL1834411) Show SMILES CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)c1ccccc1)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CCN1CC1CC1)c45 |r| Show InChI InChI=1S/C35H45NO4/c1-31(2,24-8-6-5-7-9-24)21-32(3,38)26-19-33-14-15-35(26,39-4)30-34(33)16-17-36(20-22-10-11-22)27(33)18-23-12-13-25(37)29(40-30)28(23)34/h5-9,12-13,22,26-27,30,37-38H,10-11,14-21H2,1-4H3/t26-,27-,30-,32-,33-,34+,35-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.880	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Partial agonist activity at human KOP receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 60 mins by scintillatio...				J Med Chem 54: 6531-7 (2011) Article DOI: 10.1021/jm2003238 BindingDB Entry DOI: 10.7270/Q2NS0V9T
					More data for this Ligand-Target Pair