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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Collagenase 3' and Ligand = 'BDBM50102750'   
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))
BDBM50102750
PNG
(CHEMBL3359091)
Show SMILES COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3c(=O)[nH]2)c1
Show InChI InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
PDB
MMDB

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Article
PubMed
n/an/a 0.00390n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AMPA-activated MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate measured after 40 mins by spectrofluorimetric method


Bioorg Med Chem 24: 6149-6165 (2016)


Article DOI: 10.1016/j.bmc.2016.09.009
BindingDB Entry DOI: 10.7270/Q2H1341V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM50102750
PNG
(CHEMBL3359091)
Show SMILES COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3c(=O)[nH]2)c1
Show InChI InChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

PDB
Article
PubMed
n/an/a 0.00390n/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry


J Med Chem 57: 8886-902 (2014)


Article DOI: 10.1021/jm500981k
BindingDB Entry DOI: 10.7270/Q28P628P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)