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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'A5LHX3/O14818/P20618/P25786/P25787/P25788/P25789/P28062/P28065/P28066/P28070/P28072/P28074/P40306/P49720/P49721/P60900/Q8TAA3/Q99436' and Ligand = 'BDBM50514367'   
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
A5LHX3/O14818/P20618/P25786/P25787/P25788/P25789/P28062/P28065/P28066/P28070/P28072/P28074/P40306/P49720/P49721/P60900/Q8TAA3/Q99436


(Homo sapiens (Human))		BDBM50514367
PNG
(CHEMBL4581126)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C=O |r|
Show InChI InChI=1S/C102H169N39O22/c1-57(2)47-63(56-142)129-94(161)78(49-60-19-7-6-8-20-60)141-95(162)75(48-58(3)4)140-96(163)77(51-62-31-35-65(145)36-32-62)131-82(149)54-125-80(147)52-124-81(148)53-126-84(151)66(23-13-41-118-97(106)107)132-89(156)70(25-15-43-120-99(110)111)136-91(158)72(27-17-45-122-101(114)115)138-93(160)74(37-38-79(105)146)139-92(159)73(28-18-46-123-102(116)117)137-90(157)71(26-16-44-121-100(112)113)135-88(155)69(22-10-12-40-104)134-87(154)68(21-9-11-39-103)133-86(153)67(24-14-42-119-98(108)109)130-83(150)55-127-85(152)76(128-59(5)143)50-61-29-33-64(144)34-30-61/h6-8,19-20,29-36,56-58,63,66-78,144-145H,9-18,21-28,37-55,103-104H2,1-5H3,(H2,105,146)(H,124,148)(H,125,147)(H,126,151)(H,127,152)(H,128,143)(H,129,161)(H,130,150)(H,131,149)(H,132,156)(H,133,153)(H,134,154)(H,135,155)(H,136,158)(H,137,157)(H,138,160)(H,139,159)(H,140,163)(H,141,162)(H4,106,107,118)(H4,108,109,119)(H4,110,111,120)(H4,112,113,121)(H4,114,115,122)(H4,116,117,123)/t63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.30n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human 20S proteasome using Suc-LLVY-AMC as substrate measured every 5 mins for 120 mins by fluorescence based assay

J Med Chem 63: 334-348 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01694
BindingDB Entry DOI: 10.7270/Q2XG9VGV
More data for this
Ligand-Target Pair