Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Mu-type opioid receptor' and Ligand = 'BDBM50108972'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Mu-type opioid receptor (Homo sapiens (Human))	BDBM50108972 (CHEMBL3597079) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r| Show InChI InChI=1S/C80H127N21O26/c1-38(2)25-48(66(86)113)94-75(122)54(37-126-78-65(112)64(111)63(110)56(36-102)127-78)98-70(117)47(19-15-16-24-81)93-72(119)49(26-39(3)4)95-68(115)42(8)91-71(118)52(31-58(84)105)97-74(121)53(32-59(85)106)99-79(125)80(9,10)100-76(123)50(27-40(5)6)96-73(120)51(30-57(83)104)92-61(108)34-87-60(107)33-88-77(124)55(29-43-17-13-12-14-18-43)101(11)62(109)35-89-67(114)41(7)90-69(116)46(82)28-44-20-22-45(103)23-21-44/h12-14,17-18,20-23,38-42,46-56,63-65,78,102-103,110-112H,15-16,19,24-37,81-82H2,1-11H3,(H2,83,104)(H2,84,105)(H2,85,106)(H2,86,113)(H,87,107)(H,88,124)(H,89,114)(H,90,116)(H,91,118)(H,92,108)(H,93,119)(H,94,122)(H,95,115)(H,96,120)(H,97,121)(H,98,117)(H,99,125)(H,100,123)/t41-,42+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56-,63-,64+,65-,78-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Arizona Curated by ChEMBL					Assay Description Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis				J Med Chem 58: 5728-41 (2015) Article DOI: 10.1021/acs.jmedchem.5b00014 BindingDB Entry DOI: 10.7270/Q2KH0Q33
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