BDBM50418801 CHEMBL1796295

SMILES: O=C(NCc1ccncc1)c1ccc(Oc2ccc(\C=C\C3=CN4CCC3CC4)cc2)cc1

InChI Key: InChIKey=LBPOXRSIRBVFGX-DAFODLJHSA-N

Data: 1 IC50

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50418801   

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
Collagenase 3 (Homo sapiens (Human))	BDBM50418801 (CHEMBL1796295) Show SMILES O=C(NCc1ccncc1)c1ccc(Oc2ccc(\C=C\C3=CN4CCC3CC4)cc2)cc1 |t:22,(39.46,-27.16,;40.24,-28.49,;39.47,-29.83,;37.93,-29.83,;37.15,-28.5,;37.93,-27.17,;37.15,-25.84,;35.61,-25.84,;34.85,-27.19,;35.62,-28.51,;41.78,-28.49,;42.55,-29.81,;44.08,-29.81,;44.85,-28.48,;46.39,-28.49,;47.16,-29.82,;46.39,-31.15,;47.16,-32.49,;48.7,-32.49,;49.47,-33.82,;51.01,-33.82,;51.79,-35.15,;53.32,-35.14,;54.1,-36.47,;53.33,-37.82,;51.78,-37.82,;51.01,-36.49,;52.34,-35.7,;52.74,-37.19,;49.47,-31.14,;48.7,-29.81,;44.08,-27.15,;42.54,-27.16,)| Show InChI InChI=1S/C28H27N3O2/c32-28(30-19-22-11-15-29-16-12-22)24-5-9-27(10-6-24)33-26-7-2-21(3-8-26)1-4-25-20-31-17-13-23(25)14-18-31/h1-12,15-16,20,23H,13-14,17-19H2,(H,30,32)/b4-1+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	63.1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate				Bioorg Med Chem Lett 21: 4215-9 (2011) Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89
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