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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 = 'BDBM50138772'   
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


(Rattus norvegicus (rat))		BDBM50138772
PNG
(CHEMBL440810 | Linear [D-Trp3]Dyn A-(1-11)NH2)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C72H111N23O12/c1-5-42(4)59(68(106)91-53(24-15-33-84-72(80)81)69(107)95-34-16-25-57(95)67(105)88-50(60(75)98)21-11-12-30-73)94-63(101)52(23-14-32-83-71(78)79)89-62(100)51(22-13-31-82-70(76)77)90-64(102)54(35-41(2)3)92-65(103)55(37-43-17-7-6-8-18-43)93-66(104)56(38-45-39-85-49-20-10-9-19-47(45)49)87-58(97)40-86-61(99)48(74)36-44-26-28-46(96)29-27-44/h6-10,17-20,26-29,39,41-42,48,50-57,59,85,96H,5,11-16,21-25,30-38,40,73-74H2,1-4H3,(H2,75,98)(H,86,99)(H,87,97)(H,88,105)(H,89,100)(H,90,102)(H,91,106)(H,92,103)(H,93,104)(H,94,101)(H4,76,77,82)(H4,78,79,83)(H4,80,81,84)/t42-,48-,50-,51-,52-,53-,54-,55-,56+,57-,59-/m0/s1
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Similars
Article
PubMed
 5.41n/an/an/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was determined by using [3H]-diprenorphine as radioligand

J Med Chem 47: 446-55 (2004)


Article DOI: 10.1021/jm030298e
BindingDB Entry DOI: 10.7270/Q2Q23ZN2
More data for this
Ligand-Target Pair