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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Lethal factor' and Ligand = 'BDBM50236203'   
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)		BDBM50236203
PNG
(CHEMBL4091910)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)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)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r|
Show InChI InChI=1S/C82H136N30O19S6/c1-10-42(8)61-77(130)109-57-38-137-132-33-52(107-69(122)51(30-44-18-12-11-13-19-44)97-58(114)31-95-64(117)46(21-15-25-92-80(85)86)101-78(131)62(43(9)113)112-75(57)128)70(123)99-47(22-16-26-93-81(87)88)65(118)104-53-34-133-136-37-56(74(127)111-61)105-66(119)48(23-17-27-94-82(89)90)100-71(124)55-36-135-134-35-54(106-68(121)50(29-40(4)5)103-72(53)125)73(126)102-49(28-39(2)3)67(120)98-45(20-14-24-91-79(83)84)63(116)96-32-59(115)110-60(41(6)7)76(129)108-55/h11-13,18-19,39-43,45-57,60-62,113H,10,14-17,20-38H2,1-9H3,(H,95,117)(H,96,116)(H,97,114)(H,98,120)(H,99,123)(H,100,124)(H,101,131)(H,102,126)(H,103,125)(H,104,118)(H,105,119)(H,106,121)(H,107,122)(H,108,129)(H,109,130)(H,110,115)(H,111,127)(H,112,128)(H4,83,84,91)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t42-,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

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 558n/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