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BDBM231640 DYSQIDSAPEE

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=WWKCTBYLXVSUPF-ZOXNTMGCNA-N

Data: 1 Kd  1 ITC

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 231640   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thiol:disulfide interchange protein (DsbA)


(Acinetobacter baumannii (AYE strain))
BDBM231640
PNG
(DYSQIDSAPEE)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C52H76N12O24/c1-4-23(2)41(63-44(79)28(11-14-36(54)68)56-48(83)34(22-66)62-45(80)31(18-25-7-9-26(67)10-8-25)59-42(77)27(53)19-39(73)74)50(85)60-32(20-40(75)76)46(81)61-33(21-65)47(82)55-24(3)51(86)64-17-5-6-35(64)49(84)57-29(12-15-37(69)70)43(78)58-30(52(87)88)13-16-38(71)72/h7-10,23-24,27-35,41,65-67H,4-6,11-22,53H2,1-3H3,(H2,54,68)(H,55,82)(H,56,83)(H,57,84)(H,58,78)(H,59,77)(H,60,85)(H,61,81)(H,62,80)(H,63,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t23-,24-,27-,28-,29-,30-,31-,32-,33-,34-,35-,41-/s2
PDB

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 476n/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

Found 1 hit for monomerid = 231640
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
Thiol:disulfide interchange protein (DsbA)

(Acinetobacter baumannii (AYE strain))
BDBM231640
JPEG
(DYSQIDSAPEE)
GoogleScholar
PDB
PC cid
PC sid
-5.361.57-6.933.937.4025



University of Queensland





J Biol Chem 289: 19869-80 (2014)