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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Macrophage metalloelastase' and Ligand = 'BDBM50104705'   
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
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50104705
PNG
((S)-N-(5-Adamantan-1-yl-6H-[1,3,4]thiadiazin-2-yl)...)
Show SMILES C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(CS1)C12CC3CC(CC(C3)C1)C2 |r,c:18,t:16,TLB:18:21:24.23.28:26,THB:22:23:26:30.21.29,22:21:24.23.28:26,29:21:24:28.27.26,29:27:24:30.22.21|
Show InChI InChI=1S/C22H28N4O3S2/c1-14(26-31(28,29)18-5-3-2-4-6-18)20(27)23-21-25-24-19(13-30-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,14-17,26H,7-13H2,1H3,(H,23,25,27)/t14-,15?,16?,17?,22?/m0/s1
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
410n/an/an/an/an/an/an/an/a



University of Athens

Curated by ChEMBL


Assay Description
Inhibition of MMP12


Bioorg Med Chem 16: 8781-94 (2008)


Article DOI: 10.1016/j.bmc.2008.08.058
BindingDB Entry DOI: 10.7270/Q2JD4WM2
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50104705
PNG
((S)-N-(5-Adamantan-1-yl-6H-[1,3,4]thiadiazin-2-yl)...)
Show SMILES C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(CS1)C12CC3CC(CC(C3)C1)C2 |r,c:18,t:16,TLB:18:21:24.23.28:26,THB:22:23:26:30.21.29,22:21:24.23.28:26,29:21:24:28.27.26,29:27:24:30.22.21|
Show InChI InChI=1S/C22H28N4O3S2/c1-14(26-31(28,29)18-5-3-2-4-6-18)20(27)23-21-25-24-19(13-30-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,14-17,26H,7-13H2,1H3,(H,23,25,27)/t14-,15?,16?,17?,22?/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
410n/an/an/an/an/an/an/an/a



Universität Bielefeld

Curated by ChEMBL


Assay Description
In Vitro inhibitory activity against the catalytic domain of the matrix metalloprotease-12


J Med Chem 44: 3231-43 (2001)


BindingDB Entry DOI: 10.7270/Q2RN3758
More data for this
Ligand-Target Pair