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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'MecA'   
Target
(Institution)
LigandTarget
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
Penicillin binding protein 2'


(Staphylococcus aureus)
BDBM50378857
PNG
(CEFTOBIPROLE | Zeftera | Zevtera)
Show SMILES Nc1nc(ns1)C(N=O)C(=O)N[C@H]1[C@H]2SCC(C=C3CCN([C@@H]4CCNC4)C3=O)=C(N2C1=O)C(O)=O
Show InChI InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10-12,18,22H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/t10-,11?,12-,18-/m1/s1
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UniChem

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PubMed
n/an/a 1.90E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus ATCC 433000 PBP2a by western blotting at pH 7.4 in presence of 100 uM Bocillin FL


Antimicrob Agents Chemother 53: 2289-97 (2009)

More data for this
Ligand-Target Pair
Penicillin binding protein 2'


(Staphylococcus aureus)
BDBM50378857
PNG
(CEFTOBIPROLE | Zeftera | Zevtera)
Show SMILES Nc1nc(ns1)C(N=O)C(=O)N[C@H]1[C@H]2SCC(C=C3CCN([C@@H]4CCNC4)C3=O)=C(N2C1=O)C(O)=O
Show InChI InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10-12,18,22H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/t10-,11?,12-,18-/m1/s1
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PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus COL PBP2a by competitive assay


Antimicrob Agents Chemother 52: 2709-17 (2008)

More data for this
Ligand-Target Pair
Penicillin binding protein 2'


(Staphylococcus aureus)
BDBM50378857
PNG
(CEFTOBIPROLE | Zeftera | Zevtera)
Show SMILES Nc1nc(ns1)C(N=O)C(=O)N[C@H]1[C@H]2SCC(C=C3CCN([C@@H]4CCNC4)C3=O)=C(N2C1=O)C(O)=O
Show InChI InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10-12,18,22H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/t10-,11?,12-,18-/m1/s1
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UniChem

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PubMed
n/an/a 7.40E+3n/an/an/an/an/an/a



Universit£ Catholique de Louvain

Curated by ChEMBL


Assay Description
Binding affinity to Staphylococcus aureus ATCC 433000 PBP2a by western blotting at pH 5.5 in presence of 100 uM Bocillin FL


Antimicrob Agents Chemother 53: 2289-97 (2009)

More data for this
Ligand-Target Pair
Penicillin binding protein 2'


(Staphylococcus aureus)
BDBM50350483
PNG
(Bactocill | OXACILLIN)
Show SMILES Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/t13-,14+,17-/m1/s1
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KEGG
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Article
PubMed
n/an/a 7.10E+5n/an/an/an/an/an/a



The Rockefeller University

Curated by ChEMBL


Assay Description
Inhibition of methicillin-resistant Staphylococcus aureus COL PBP2a by competitive assay


Antimicrob Agents Chemother 52: 2709-17 (2008)

More data for this
Ligand-Target Pair