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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Lethal factor' and Ligand = 'BDBM50236209'   
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)		BDBM50236209
PNG
(CHEMBL4067395)
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](CCCNC(N)=N)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/C86H146N36O19S6/c1-8-43(6)62-79(140)119-59-40-147-143-36-55(117-71(132)53(33-45-18-10-9-11-19-45)106-60(124)34-105-64(125)46(20-12-26-99-81(87)88)112-80(141)63(44(7)123)122-77(59)138)73(134)110-49(23-15-29-102-84(93)94)67(128)114-56-37-144-146-39-58(76(137)121-62)115-68(129)50(24-16-30-103-85(95)96)111-74(135)57-38-145-142-35-54(116-70(131)52(32-41(2)3)113-75(56)136)72(133)109-48(22-14-28-101-83(91)92)66(127)107-47(21-13-27-100-82(89)90)65(126)108-51(25-17-31-104-86(97)98)69(130)120-61(42(4)5)78(139)118-57/h9-11,18-19,41-44,46-59,61-63,123H,8,12-17,20-40H2,1-7H3,(H,105,125)(H,106,124)(H,107,127)(H,108,126)(H,109,133)(H,110,134)(H,111,135)(H,112,141)(H,113,136)(H,114,128)(H,115,129)(H,116,131)(H,117,132)(H,118,139)(H,119,140)(H,120,130)(H,121,137)(H,122,138)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)/t43-,44+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 262n/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