Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50133256'   

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 (Rattus norvegicus (rat))	BDBM50133256 (CHEMBL3632647) Show SMILES C[C@H](NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O |r| Show InChI InChI=1S/C62H90N20O13/c1-36(60(95)82-28-12-20-48(82)59(94)77-41(52(64)87)17-8-9-25-63)75-58(93)47-33-72-49(84)31-46(57(92)79-42(18-10-26-69-61(65)66)54(89)78-43(55(90)81-47)19-11-27-70-62(67)68)80-56(91)45(30-37-13-4-2-5-14-37)76-51(86)35-73-50(85)34-74-53(88)44(29-38-21-23-40(83)24-22-38)71-32-39-15-6-3-7-16-39/h2-7,13-16,21-24,36,41-48,71,83H,8-12,17-20,25-35,63H2,1H3,(H2,64,87)(H,72,84)(H,73,85)(H,74,88)(H,75,93)(H,76,86)(H,77,94)(H,78,89)(H,79,92)(H,80,91)(H,81,90)(H4,65,66,69)(H4,67,68,70)/t36-,41-,42-,43-,44-,45-,46+,47?,48-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	168	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description Displacement of [3H]diprenorphine from rat kappa-opioid receptor expressed in CHO cells after 90 mins by scintillation counter				J Med Chem 58: 8783-95 (2015) Article DOI: 10.1021/jm501827k BindingDB Entry DOI: 10.7270/Q2348N7Z
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