BDBM50071570 8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylic acid {5-amino-1-[2-(4-carbamoyl-phenyl)-ethylaminooxalyl]-pentyl}-amide::CHEMBL73970

SMILES: COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O

InChI Key: InChIKey=KTNICSCPSOLHGU-UHFFFAOYSA-N

Data: 1 KI

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 = 50071570   

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
Trypsin-1 (Homo sapiens (Human))	BDBM50071570 (8-Isobutyl-2-(4-methoxy-phenyl)-1,3-dioxo-2,3,5,8-...) Show SMILES COc1ccc(cc1)-n1c(=O)n2C(CC(C)C)C=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(cc3)C(N)=O)n2c1=O |c:18| Show InChI InChI=1S/C34H43N7O7/c1-21(2)20-25-13-16-28(41-34(47)39(33(46)40(25)41)24-11-14-26(48-3)15-12-24)31(44)38-27(6-4-5-18-35)29(42)32(45)37-19-17-22-7-9-23(10-8-22)30(36)43/h7-16,21,25,27-28H,4-6,17-20,35H2,1-3H3,(H2,36,43)(H,37,45)(H,38,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Molecumetics Ltd. Curated by ChEMBL					Assay Description Compound was evaluated for its binding affinity to the trypsin enzyme				Bioorg Med Chem Lett 8: 2321-6 (1999) BindingDB Entry DOI: 10.7270/Q29C6WKV
					More data for this Ligand-Target Pair