BDBM50031631 CHEMBL3359767

SMILES: CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O

InChI Key: InChIKey=VJBVYUKPZLKCBE-JVFLMYLLSA-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 = 50031631   

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
Leukocyte proteinase 3 (Homo sapiens (Human))	BDBM50031631 (CHEMBL3359767) Show SMILES CCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1N)C(C)C)C(=O)C[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |r| Show InChI InChI=1S/C52H77N17O17/c1-6-10-33(62-50(81)37(25-41(55)72)66-45(76)28(5)61-51(82)43(26(2)3)67-46(77)30-11-7-8-12-31(30)53)39(70)23-27(4)44(75)63-36(17-19-42(73)74)49(80)64-34(13-9-20-60-52(56)57)48(79)65-35(16-18-40(54)71)47(78)59-22-21-58-32-15-14-29(68(83)84)24-38(32)69(85)86/h7-8,11-12,14-15,24,26-28,33-37,43,58H,6,9-10,13,16-23,25,53H2,1-5H3,(H2,54,71)(H2,55,72)(H,59,78)(H,61,82)(H,62,81)(H,63,75)(H,64,80)(H,65,79)(H,66,76)(H,67,77)(H,73,74)(H4,56,57,60)/t27-,28+,33+,34+,35+,36+,37+,43+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.04E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Bergen Curated by ChEMBL					Assay Description Inhibition of human PR3 using D-DY-FRET as substrate after 30 mins by HPLC analysis				J Med Chem 57: 9396-408 (2014) Article DOI: 10.1021/jm500782s BindingDB Entry DOI: 10.7270/Q2VQ349F
					More data for this Ligand-Target Pair