BDBM50326029 CHEMBL1240609

SMILES: CC(C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N

InChI Key: InChIKey=IRHKZLUEFHIQGW-MBJFVKNHSA-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 = 50326029   

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
Cathepsin G (Homo sapiens (Human))	BDBM50326029 (CHEMBL1240609) Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CSCc2cc3CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CSCc(c3)c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O)C(=O)NCC(N)=O)NC(=O)[C@H](C)N |r| Show InChI InChI=1S/C90H112N20O25S3/c1-46(2)77-90(135)98-39-73(116)101-61(30-49-14-8-5-9-15-49)84(129)109-68-45-138-42-53-27-51(26-52(28-53)41-137-44-67(107-78(123)47(3)91)88(133)102-59(23-25-74(117)118)83(128)103-62(31-50-18-20-55(111)21-19-50)85(130)106-65(34-76(121)122)87(132)110-77)40-136-43-66(81(126)95-36-70(93)113)108-82(127)58(22-24-69(92)112)99-71(114)37-96-79(124)60(29-48-12-6-4-7-13-48)100-72(115)38-97-80(125)64(33-75(119)120)105-86(131)63(104-89(68)134)32-54-35-94-57-17-11-10-16-56(54)57/h4-21,26-28,35,46-47,58-68,77,94,111H,22-25,29-34,36-45,91H2,1-3H3,(H2,92,112)(H2,93,113)(H,95,126)(H,96,124)(H,97,125)(H,98,135)(H,99,114)(H,100,115)(H,101,116)(H,102,133)(H,103,128)(H,104,134)(H,105,131)(H,106,130)(H,107,123)(H,108,127)(H,109,129)(H,110,132)(H,117,118)(H,119,120)(H,121,122)/t47-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,77-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Laboratory of Molecular Biology, Medical Research Council Curated by ChEMBL					Assay Description Inhibition of human cathepsin G using N-Suc-Ala-Ala-Phe-Pro-pNA substrate by calorimetric assay				Nat Chem Biol 5: 502-7 (2009) Article DOI: 10.1038/nchembio.184 BindingDB Entry DOI: 10.7270/Q2Z60P9P
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