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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 = 'BDBM50173129'   
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))		BDBM50173129
PNG
(CHEMBL3810104)
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](Cc2c(C)cc(O)cc2C)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/C79H110N24O13/c1-42-31-51(105)32-43(2)54(42)38-56(80)68(109)97-60(19-11-28-92-78(86)87)71(112)102-65-36-47-13-5-6-14-48(47)41-103(75(65)116)30-25-66(107)95-59(18-10-27-91-77(84)85)69(110)99-62(35-46-21-23-50(104)24-22-46)72(113)101-64(39-55-44(3)33-52(106)34-45(55)4)74(115)98-61(20-12-29-93-79(88)89)70(111)100-63(37-49-40-94-57-16-8-7-15-53(49)57)73(114)96-58(67(81)108)17-9-26-90-76(82)83/h5-8,13-16,21-24,31-34,40,56,58-65,94,104-106H,9-12,17-20,25-30,35-39,41,80H2,1-4H3,(H2,81,108)(H,95,107)(H,96,114)(H,97,109)(H,98,115)(H,99,110)(H,100,111)(H,101,113)(H,102,112)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t56-,58-,59-,60+,61-,62-,63-,64-,65-/m0/s1
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Article
PubMed
 22n/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