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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 = 'BDBM50173128'   
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


(Homo sapiens (Human))		BDBM50173128
PNG
(CHEMBL3808398)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O |r|
Show InChI InChI=1S/C77H105FN24O12/c1-42-33-51(104)34-43(2)53(42)39-54(79)66(107)96-58(17-9-30-91-76(85)86)69(110)101-63-37-46-11-3-4-12-47(46)41-102(73(63)114)32-27-64(105)94-57(16-8-29-90-75(83)84)67(108)98-61(36-45-21-25-50(103)26-22-45)71(112)99-60(35-44-19-23-49(78)24-20-44)70(111)97-59(18-10-31-92-77(87)88)68(109)100-62(38-48-40-93-55-14-6-5-13-52(48)55)72(113)95-56(65(80)106)15-7-28-89-74(81)82/h3-6,11-14,19-26,33-34,40,54,56-63,93,103-104H,7-10,15-18,27-32,35-39,41,79H2,1-2H3,(H2,80,106)(H,94,105)(H,95,113)(H,96,107)(H,97,111)(H,98,108)(H,99,112)(H,100,109)(H,101,110)(H4,81,82,89)(H4,83,84,90)(H4,85,86,91)(H4,87,88,92)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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Similars
Article
PubMed
 84n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...

J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair