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BDBM50418807 CHEMBL1796302

SMILES: COC1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1

InChI Key: InChIKey=DRQQFCRAPMKEIO-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50418807   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Collagenase 3


(Homo sapiens (Human))		BDBM50418807
PNG
(CHEMBL1796302)
Show SMILES COC1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |(9.05,-20.64,;7.51,-20.65,;6.76,-21.99,;8.29,-21.99,;9.07,-23.31,;8.3,-24.66,;6.76,-24.66,;5.98,-23.33,;7.31,-22.54,;7.71,-24.03,;5.98,-20.66,;5.21,-19.33,;4.44,-18,;2.9,-18,;2.13,-16.66,;2.9,-15.33,;2.13,-14,;.59,-14,;-.17,-15.33,;-1.71,-15.32,;-2.48,-14,;-1.72,-12.67,;-.18,-12.66,;-4.02,-14,;-4.8,-12.67,;-4.79,-15.34,;-6.33,-15.35,;-7.1,-14.01,;-6.33,-12.68,;-7.1,-11.35,;-8.65,-11.35,;-9.41,-12.7,;-8.63,-14.03,;4.44,-15.32,;5.21,-16.65,)|
Show InChI InChI=1S/C28H28N4O3/c1-34-28(19-32-16-12-23(28)13-17-32)14-10-21-2-6-25(7-3-21)35-26-8-4-22(5-9-26)27(33)30-18-24-11-15-29-20-31-24/h2-9,11,15,20,23H,12-13,16-19H2,1H3,(H,30,33)
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MMDB

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Article
PubMed
n/an/a 3.16E+3n/an/an/an/an/an/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
More data for this
Ligand-Target Pair