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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Lethal factor' and Ligand = 'BDBM50236210'   
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
Lethal factor


(Bacillus anthracis)		BDBM50236210
PNG
(CHEMBL4078311)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](NC1=O)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N2 |r|
Show InChI InChI=1S/C83H139N33O19S6/c1-8-41(5)60-76(133)112-55-37-139-136-34-52(70(127)103-47(22-15-27-96-81(88)89)65(122)102-45(20-13-25-94-79(84)85)63(120)100-33-59(119)114-60)110-68(125)50(30-40(3)4)107-73(130)54-36-138-140-38-56(109-67(124)49(105-72(55)129)24-17-29-98-83(92)93)74(131)115-61(42(6)9-2)77(134)113-57-39-141-137-35-53(71(128)104-48(66(123)108-54)23-16-28-97-82(90)91)111-69(126)51(31-44-18-11-10-12-19-44)101-58(118)32-99-64(121)46(21-14-26-95-80(86)87)106-78(135)62(43(7)117)116-75(57)132/h10-12,18-19,40-43,45-57,60-62,117H,8-9,13-17,20-39H2,1-7H3,(H,99,121)(H,100,120)(H,101,118)(H,102,122)(H,103,127)(H,104,128)(H,105,129)(H,106,135)(H,107,130)(H,108,123)(H,109,124)(H,110,125)(H,111,126)(H,112,133)(H,113,134)(H,114,119)(H,115,131)(H,116,132)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t41-,42-,43+,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-,62-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.04E+3n/an/an/an/an/an/a



State University of New York

Curated by ChEMBL


Assay Description
Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet...

J Med Chem 60: 1916-1927 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01689
BindingDB Entry DOI: 10.7270/Q2377C05
More data for this
Ligand-Target Pair