Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50021495'   

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 (Cavia porcellus (domestic guinea pig))	BDBM50021495 (1N,4N-di[4-cyclopropylmethyl-10,17-dihydroxy-(13R,...) Show SMILES [H][C@@]12Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]5(O)CC[C@H]2NC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]4Cc5ccc(O)c6O[C@]1([H])[C@]2(CCN4CC1CC1)c56)ccc3O |TLB:65:64:48:69.52.51,THB:9:8:16:4.5.6| Show InChI InChI=1S/C52H66N8O12/c61-33-7-5-29-19-35-51(69)13-11-31(47-49(51,43(29)45(33)71-47)15-17-59(35)25-27-1-2-27)57-41(67)23-55-39(65)21-53-37(63)9-10-38(64)54-22-40(66)56-24-42(68)58-32-12-14-52(70)36-20-30-6-8-34(62)46-44(30)50(52,48(32)72-46)16-18-60(36)26-28-3-4-28/h5-8,27-28,31-32,35-36,47-48,61-62,69-70H,1-4,9-26H2,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,58,68)/t31-,32-,35?,36?,47+,48+,49?,50?,51-,52-/m1/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Displacement of [3H]-DADLE from Opioid receptor kappa 1 in guinea pig brain membrane				J Med Chem 29: 1855-61 (1986) BindingDB Entry DOI: 10.7270/Q21Z43DQ
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