Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = '72 kDa type IV collagenase' and Ligand = 'BDBM50104621'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50104621 (CHEMBL3235911) Show SMILES Oc1ccc(C[C@H]2CN([C@H](CC3CCCCC3)CN3CCC[C@H]3CN3[C@@H](Cc4ccccc4)CNC(=O)C3=O)C(=O)C(=O)N2CCc2ccccc2)cc1 |r| Show InChI InChI=1S/C44H55N5O5/c50-40-20-18-35(19-21-40)27-39-31-49(44(54)43(53)47(39)24-22-32-11-4-1-5-12-32)38(26-34-15-8-3-9-16-34)29-46-23-10-17-36(46)30-48-37(28-45-41(51)42(48)52)25-33-13-6-2-7-14-33/h1-2,4-7,11-14,18-21,34,36-39,50H,3,8-10,15-17,22-31H2,(H,45,51)/t36-,37-,38+,39-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
£Florida Atlantic University Curated by ChEMBL					Assay Description Inhibition of MMP2 (unknown origin) using Mca-KLPGL-Dnp-AR as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr b...				J Med Chem 58: 5808-24 (2015) Article DOI: 10.1021/acs.jmedchem.5b00354 BindingDB Entry DOI: 10.7270/Q2MS3VJS
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