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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Collagenase 3' and Ligand = 'BDBM50247259'   
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))
BDBM50247259
PNG
(6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-((1,2,...)
Show SMILES COc1ccc(C2C(C(C)=O)=C(C)N=c3sc(=Cc4cc(C)n(C)c4C)c(=O)n23)c(OC)c1 |w:17.17,t:10,13|
Show InChI InChI=1S/C25H27N3O4S/c1-13-10-17(15(3)27(13)5)11-21-24(30)28-23(19-9-8-18(31-6)12-20(19)32-7)22(16(4)29)14(2)26-25(28)33-21/h8-12,23H,1-7H3
PDB
MMDB

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KEGG

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CHEMBL
PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 1.15E+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))
BDBM50247259
PNG
(6-acetyl-5-(2,4-dimethoxyphenyl)-7-methyl-2-((1,2,...)
Show SMILES COc1ccc(C2C(C(C)=O)=C(C)N=c3sc(=Cc4cc(C)n(C)c4C)c(=O)n23)c(OC)c1 |w:17.17,t:10,13|
Show InChI InChI=1S/C25H27N3O4S/c1-13-10-17(15(3)27(13)5)11-21-24(30)28-23(19-9-8-18(31-6)12-20(19)32-7)22(16(4)29)14(2)26-25(28)33-21/h8-12,23H,1-7H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>4.00E+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