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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 629.7
BDBM231642

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
AbDsbA(ox)/AFDQIDNAPEE


(Acinetobacter baumannii (AYE strain))
BDBM231642
PNG
(PSCGPGL)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(O)=O
Show InChI InChI=1S/C26H43N7O9S/c1-14(2)9-16(26(41)42)30-20(35)10-28-25(40)19-6-4-8-33(19)21(36)11-29-22(37)18(13-43)32-24(39)17(12-34)31-23(38)15-5-3-7-27-15/h14-19,27,34,43H,3-13H2,1-2H3,(H,28,40)(H,29,37)(H,30,35)(H,31,38)(H,32,39)(H,41,42)/t15-,16-,17-,18-,19-/m0/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 9.40n/an/an/a7.425



University of Queensland



Assay Description
Synthetic peptides were purchased from Genicbio Ltd. Peptides were dissolved in 25 mM HEPES, pH 7.4, 100 mM NaCl (ITC buffer) to obtain 4 mM stock so...


J Biol Chem 289: 19869-80 (2014)


Article DOI: 10.1074/jbc.M114.571737
BindingDB Entry DOI: 10.7270/Q2QN65M3
More data for this
Ligand-Target Pair
Thiol:disulfide interchange protein (DsbA)


(Acinetobacter baumannii (AYE strain))
BDBM231642
PNG
(PSCGPGL)
Show SMILES CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(O)=O
Show InChI InChI=1S/C26H43N7O9S/c1-14(2)9-16(26(41)42)30-20(35)10-28-25(40)19-6-4-8-33(19)21(36)11-29-22(37)18(13-43)32-24(39)17(12-34)31-23(38)15-5-3-7-27-15/h14-19,27,34,43H,3-13H2,1-2H3,(H,28,40)(H,29,37)(H,30,35)(H,31,38)(H,32,39)(H,41,42)/t15-,16-,17-,18-,19-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 7.90n/an/an/a7.425



University of Queensland



Assay Description
Synthetic peptides were purchased from Genicbio Ltd. Peptides were dissolved in 25 mM HEPES, pH 7.4, 100 mM NaCl (ITC buffer) to obtain 4 mM stock so...


J Biol Chem 289: 19869-80 (2014)


Article DOI: 10.1074/jbc.M114.571737
BindingDB Entry DOI: 10.7270/Q2QN65M3
More data for this
Ligand-Target Pair

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
Thiol:disulfide interchange protein (DsbA)

(Acinetobacter baumannii (AYE strain))
BDBM231642
JPEG
(PSCGPGL)
GoogleScholar
PDB
PC cid
PC sid
-57.1-14.0-43.1n/a7.4025



University of Queensland





J Biol Chem 289: 19869-80 (2014)

AbDsbA(ox)/AFDQIDNAPEE

(Acinetobacter baumannii (AYE strain))
BDBM231642
JPEG
(PSCGPGL)
GoogleScholar
PC cid
PC sid
-51.0-11.0-408.947.4025



University of Queensland





J Biol Chem 289: 19869-80 (2014)