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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' and Ligand = 'BDBM50335563'   
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
Beta-lactamase


(Acinetobacter baumannii)
BDBM50335563
PNG
((6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(...)
Show SMILES CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O |r,c:21|
Show InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
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UniProtKB/TrEMBL

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CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

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Similars

Article
PubMed
100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Activity of Acinetobacter baumannii ADC-33 beta-lactamase


Antimicrob Agents Chemother 54: 3484-8 (2010)


Article DOI: 10.1128/AAC.00050-10
BindingDB Entry DOI: 10.7270/Q2348KM2
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM50335563
PNG
((6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(...)
Show SMILES CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O |r,c:21|
Show InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
500n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Activity of Acinetobacter baumannii ADC-11 beta-lactamase


Antimicrob Agents Chemother 54: 3484-8 (2010)


Article DOI: 10.1128/AAC.00050-10
BindingDB Entry DOI: 10.7270/Q2348KM2
More data for this
Ligand-Target Pair