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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)' and Ligand = 'BDBM194644'   
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
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194644
PNG
(US9206139, 3)
Show SMILES FC(F)(F)c1ccc(C[C@@H](C2CC2)C(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1
Show InChI InChI=1S/C20H22F3N3O3/c21-20(22,23)14-5-1-11(2-6-14)9-15(12-3-4-12)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h1-2,5-6,12-13,15H,3-4,7-10H2,(H,24,27)(H2,25,26,28,29)/t15-,19-/m0/s1
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B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/a7.525



Eli Lilly and Company

US Patent


Assay Description
The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. B...


US Patent US9206139 (2015)


BindingDB Entry DOI: 10.7270/Q25X27R0
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194644
PNG
(US9206139, 3)
Show SMILES FC(F)(F)c1ccc(C[C@@H](C2CC2)C(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1
Show InChI InChI=1S/C20H22F3N3O3/c21-20(22,23)14-5-1-11(2-6-14)9-15(12-3-4-12)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h1-2,5-6,12-13,15H,3-4,7-10H2,(H,24,27)(H2,25,26,28,29)/t15-,19-/m0/s1
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PC cid
PC sid
UniChem
PubMed
n/an/a 2n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS5 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs by Alphascreen assay


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (ADAMTS-5)


(Homo sapiens (Human))
BDBM194644
PNG
(US9206139, 3)
Show SMILES FC(F)(F)c1ccc(C[C@@H](C2CC2)C(=O)NC[C@]2(NC(=O)NC2=O)C2CC2)cc1
Show InChI InChI=1S/C20H22F3N3O3/c21-20(22,23)14-5-1-11(2-6-14)9-15(12-3-4-12)16(27)24-10-19(13-7-8-13)17(28)25-18(29)26-19/h1-2,5-6,12-13,15H,3-4,7-10H2,(H,24,27)(H2,25,26,28,29)/t15-,19-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 18n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against S-adenosyl-L-methionine decarboxylase using liver from rat in presence of 1 mM putrescine


J Med Chem 60: 5933-5939 (2017)

More data for this
Ligand-Target Pair