BDBM50236196 CHEMBL4093314

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](CCC(O)=O)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](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2

InChI Key: InChIKey=ZBIAVKMTJUMDAN-SKNFKGCUSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50236196   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Antrax lethal toxin (Bacillus anthracis)	BDBM50236196 (CHEMBL4093314) 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](CCC(O)=O)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](CCCNC(N)=N)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2 |r| Show InChI InChI=1S/C81H132N30O21S6/c1-8-40(6)60-76(131)108-55-37-138-134-33-51(106-68(123)49(29-42-16-10-9-11-17-42)96-56(113)30-94-63(118)47(22-23-58(115)116)101-77(132)61(41(7)112)111-74(55)129)70(125)99-45(20-14-26-92-80(86)87)65(120)103-52-34-135-137-36-54(73(128)110-60)104-66(121)46(21-15-27-93-81(88)89)100-71(126)53-35-136-133-32-50(105-67(122)48(28-38(2)3)102-72(52)127)69(124)98-44(19-13-25-91-79(84)85)64(119)97-43(18-12-24-90-78(82)83)62(117)95-31-57(114)109-59(39(4)5)75(130)107-53/h9-11,16-17,38-41,43-55,59-61,112H,8,12-15,18-37H2,1-7H3,(H,94,118)(H,95,117)(H,96,113)(H,97,119)(H,98,124)(H,99,125)(H,100,126)(H,101,132)(H,102,127)(H,103,120)(H,104,121)(H,105,122)(H,106,123)(H,107,130)(H,108,131)(H,109,114)(H,110,128)(H,111,129)(H,115,116)(H4,82,83,90)(H4,84,85,91)(H4,86,87,92)(H4,88,89,93)/t40-,41+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/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
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