BDBM50236207 CHEMBL4099970

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(C)C

InChI Key: InChIKey=JUAAPSIMRWWPPN-XVEWJXJQSA-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 = 50236207   

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)	BDBM50236207 (CHEMBL4099970) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(C)C |r| Show InChI InChI=1S/C83H145N33O23S/c1-9-42(7)61-77(138)112-56(38-120)74(135)116-62(43(8)121)78(139)107-47(22-15-27-95-80(86)87)64(125)99-33-58(122)101-52(32-44-19-12-11-13-20-44)70(131)110-53(35-117)71(132)105-50(25-18-30-98-83(92)93)68(129)109-54(36-118)73(134)108-51(31-40(3)4)69(130)113-57(39-140)75(136)106-49(24-17-29-97-82(90)91)67(128)103-46(21-14-26-94-79(84)85)63(124)100-34-59(123)114-60(41(5)6)76(137)111-55(37-119)72(133)104-48(23-16-28-96-81(88)89)66(127)102-45(10-2)65(126)115-61/h11-13,19-20,40-43,45-57,60-62,117-121,140H,9-10,14-18,21-39H2,1-8H3,(H,99,125)(H,100,124)(H,101,122)(H,102,127)(H,103,128)(H,104,133)(H,105,132)(H,106,136)(H,107,139)(H,108,134)(H,109,129)(H,110,131)(H,111,137)(H,112,138)(H,113,130)(H,114,123)(H,115,126)(H,116,135)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/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 UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	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
					More data for this Ligand-Target Pair