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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM50454176'   
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
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50454176
PNG
(CHEMBL4217438)
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](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCC=C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C79H125N25O13/c1-7-42-117-53-34-32-52(33-35-53)46-62(101-70(111)60(94-49(6)105)44-50-22-11-9-12-23-50)72(113)102-61(45-51-24-13-10-14-25-51)71(112)98-56(28-18-38-91-77(84)85)67(108)100-59(43-47(3)4)69(110)97-55(27-17-37-90-76(82)83)66(107)96-57(29-19-39-92-78(86)87)68(109)103-64(48(5)8-2)74(115)99-58(30-20-40-93-79(88)89)75(116)104-41-21-31-63(104)73(114)95-54(65(81)106)26-15-16-36-80/h7,9-14,22-25,32-35,47-48,54-64H,1,8,15-21,26-31,36-46,80H2,2-6H3,(H2,81,106)(H,94,105)(H,95,114)(H,96,107)(H,97,110)(H,98,112)(H,99,115)(H,100,108)(H,101,111)(H,102,113)(H,103,109)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t48-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
 1.46E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells after 90 mins by scintillation counting analysis

Bioorg Med Chem 26: 1157-1161 (2018)


Article DOI: 10.1016/j.bmc.2017.11.029
BindingDB Entry DOI: 10.7270/Q28S4SGB
More data for this
Ligand-Target Pair