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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Collagenase 3' and Ligand = 'BDBM50247212'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Collagenase 3


(Homo sapiens (Human))
BDBM50247212
PNG
(CHEMBL516029 | cid_2999799 | ethyl 1-(3-(1-cyano-2...)
Show SMILES CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC(C1)C(=O)OCC
Show InChI InChI=1S/C21H24N4O4/c1-3-28-20(26)14-8-7-11-25(13-14)19-18(15(12-22)21(27)29-4-2)23-16-9-5-6-10-17(16)24-19/h5-6,9-10,14-15H,3-4,7-8,11,13H2,1-2H3
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a>1.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2JW8C95
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM50247212
PNG
(CHEMBL516029 | cid_2999799 | ethyl 1-(3-(1-cyano-2...)
Show SMILES CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC(C1)C(=O)OCC
Show InChI InChI=1S/C21H24N4O4/c1-3-28-20(26)14-8-7-11-25(13-14)19-18(15(12-22)21(27)29-4-2)23-16-9-5-6-10-17(16)24-19/h5-6,9-10,14-15H,3-4,7-8,11,13H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.33E+4n/an/an/an/an/an/a



Florida Atlantic University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 expressed in Escherichia coli


Bioorg Med Chem 17: 990-1005 (2009)


Article DOI: 10.1016/j.bmc.2008.03.004
BindingDB Entry DOI: 10.7270/Q2GB24ZC
More data for this
Ligand-Target Pair