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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'A disintegrin and metalloproteinase with thrombospondin motifs 4' and Ligand = 'BDBM50532311'   
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 4


(Homo sapiens (Human))
BDBM50532311
PNG
(CHEMBL4587825)
Show SMILES Cc1cnc(n1C)[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O |r|
Show InChI InChI=1S/C18H16ClN5O4/c1-9-7-20-15(24(9)2)18(16(26)22-17(27)23-18)8-21-14(25)13-6-10-5-11(19)3-4-12(10)28-13/h3-7H,8H2,1-2H3,(H,21,25)(H2,22,23,26,27)/t18-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay


J Med Chem 59: 5810-22 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00398
BindingDB Entry DOI: 10.7270/Q280563T
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4


(Homo sapiens (Human))
BDBM50532311
PNG
(CHEMBL4587825)
Show SMILES Cc1cnc(n1C)[C@]1(CNC(=O)c2cc3cc(Cl)ccc3o2)NC(=O)NC1=O |r|
Show InChI InChI=1S/C18H16ClN5O4/c1-9-7-20-15(24(9)2)18(16(26)22-17(27)23-18)8-21-14(25)13-6-10-5-11(19)3-4-12(10)28-13/h3-7H,8H2,1-2H3,(H,21,25)(H2,22,23,26,27)/t18-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human ADAMTS4 using 43-mer VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG as substrate measured after 3 hrs by AlphaScreen assay


J Med Chem 59: 5810-22 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00398
BindingDB Entry DOI: 10.7270/Q280563T
More data for this
Ligand-Target Pair