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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Kappa-type opioid receptor' and Ligand = 'BDBM50040133'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))		BDBM50040133
PNG
(CHEMBL444626 | Tyr-Gly-Gly-Phe-c(Cys-Arg-Arg-Ile-A...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C58H93N21O13S2/c1-3-32(2)46-54(90)75-38(16-10-24-68-57(63)64)49(85)77-43(53(89)76-40(55(91)92)14-7-8-22-59)31-94-93-30-42(52(88)74-37(15-9-23-67-56(61)62)48(84)73-39(50(86)79-46)17-11-25-69-58(65)66)78-51(87)41(27-33-12-5-4-6-13-33)72-45(82)29-70-44(81)28-71-47(83)36(60)26-34-18-20-35(80)21-19-34/h4-6,12-13,18-21,32,36-43,46,80H,3,7-11,14-17,22-31,59-60H2,1-2H3,(H,70,81)(H,71,83)(H,72,82)(H,73,84)(H,74,88)(H,75,90)(H,76,89)(H,77,85)(H,78,87)(H,79,86)(H,91,92)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t32-,36-,37-,38+,39+,40-,41-,42+,43+,46-/m0/s1
PDB

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 0.593n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of [3H]-U-69,593 binding to kappa opoid receptor of guinea pig brain homogenate

J Med Chem 36: 750-7 (1993)


BindingDB Entry DOI: 10.7270/Q2K936K7
More data for this
Ligand-Target Pair