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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Lethal factor' and Ligand = 'BDBM50236201'   
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)		BDBM50236201
PNG
(CHEMBL4102575)
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)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r|
Show InChI InChI=1S/C84H139N33O21S6/c1-8-41(6)61-78(137)114-57-38-144-140-34-53(112-69(128)50(30-43-17-10-9-11-18-43)101-58(119)32-100-63(122)44(19-12-24-95-80(85)86)106-79(138)62(42(7)118)117-76(57)135)72(131)104-47(22-15-27-98-83(91)92)66(125)109-54-35-141-143-37-56(75(134)116-61)110-67(126)48(23-16-28-99-84(93)94)105-73(132)55-36-142-139-33-52(111-68(127)49(29-39(2)3)107-74(54)133)71(130)103-45(20-13-25-96-81(87)88)64(123)102-46(21-14-26-97-82(89)90)65(124)108-51(31-59(120)121)70(129)115-60(40(4)5)77(136)113-55/h9-11,17-18,39-42,44-57,60-62,118H,8,12-16,19-38H2,1-7H3,(H,100,122)(H,101,119)(H,102,123)(H,103,130)(H,104,131)(H,105,132)(H,106,138)(H,107,133)(H,108,124)(H,109,125)(H,110,126)(H,111,127)(H,112,128)(H,113,136)(H,114,137)(H,115,129)(H,116,134)(H,117,135)(H,120,121)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t41-,42+,44-,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
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 714n/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