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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 319.1
BDBM152694
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Wt: 324.1
BDBM152695

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
ADC-7 beta-lactamase (ADC-7)


(Acinetobacter baumannii (g-Proteobacteria))
BDBM152694
PNG
(SM23)
Show SMILES OB(O)[C@@H](NC(=O)Cc1cccs1)c1cccc(c1)C(O)=O
Show InChI InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
PDB

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DrugBank
PC cid
PC sid
PDB
UniChem
Article
PubMed
21.1 -43.8n/a 90n/an/an/a7.425



Grand Valley State University



Assay Description
Steady state kinetics assays were performed on a Cary 100 UV−vis spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4) with 2 nM ADC-7....


Biochemistry 53: 7670-9 (2014)


Article DOI: 10.1021/bi500887n
BindingDB Entry DOI: 10.7270/Q2GM8614
More data for this
Ligand-Target Pair
ADC-7 beta-lactamase (ADC-7)


(Acinetobacter baumannii (g-Proteobacteria))
BDBM152695
PNG
(S02030)
Show SMILES OB(O)[C@H](Cn1cc(nn1)C(O)=O)NC(=O)Cc1cccs1
Show InChI InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
44.5 -42.0n/a 590n/an/an/a7.425



Grand Valley State University



Assay Description
Steady state kinetics assays were performed on a Cary 100 UV−vis spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4) with 2 nM ADC-7....


Biochemistry 53: 7670-9 (2014)


Article DOI: 10.1021/bi500887n
BindingDB Entry DOI: 10.7270/Q2GM8614
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
ADC-7 beta-lactamase (ADC-7)

(Acinetobacter baumannii (g-Proteobacteria))
BDBM152694
JPEG
(SM23)
GoogleScholar
PDB
DrugBank
PC cid
PC sid
PDB
-40.2-17.5-237.047.4025



Grand Valley State University





Biochemistry 53: 7670-9 (2014)

ADC-7 beta-lactamase (ADC-7)

(Acinetobacter baumannii (g-Proteobacteria))
BDBM152695
JPEG
(S02030)
GoogleScholar
PDB
PC cid
PC sid
PDB
-35.60.835-396.247.4025



Grand Valley State University





Biochemistry 53: 7670-9 (2014)