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BDBM231639 AFDQIDNAPEE

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)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=WVPLVIMAMRBASE-LZQGIQJGNA-N

Data: 3 Kd  3 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 3 hits for monomerid = 231639   
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))
BDBM231639
PNG
(AFDQIDNAPEE)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)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/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/s2
PDB

GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 146n/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))
BDBM231639
PNG
(AFDQIDNAPEE)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)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/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/s2
PDB

GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 162n/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))
BDBM231639
PNG
(AFDQIDNAPEE)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(N)=O)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/C53H77N13O22/c1-5-24(2)42(65-45(79)28(13-16-36(55)67)58-48(82)33(22-40(73)74)63-47(81)31(61-43(77)25(3)54)20-27-10-7-6-8-11-27)51(85)64-34(23-41(75)76)49(83)62-32(21-37(56)68)46(80)57-26(4)52(86)66-19-9-12-35(66)50(84)59-29(14-17-38(69)70)44(78)60-30(53(87)88)15-18-39(71)72/h6-8,10-11,24-26,28-35,42H,5,9,12-23,54H2,1-4H3,(H2,55,67)(H2,56,68)(H,57,80)(H,58,82)(H,59,84)(H,60,78)(H,61,77)(H,62,83)(H,63,81)(H,64,85)(H,65,79)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,87,88)/t24-,25-,26-,28-,29-,30-,31-,32-,33-,34-,35-,42-/s2
PDB

GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 74n/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 3 hits for monomerid = 231639
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))
BDBM231639
JPEG
(AFDQIDNAPEE)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-3.323.13-6.452.437.4025



University of Queensland





J Biol Chem 289: 19869-80 (2014)

Thiol:disulfide interchange protein (DsbA)

(Acinetobacter baumannii (AYE strain))
BDBM231639
JPEG
(AFDQIDNAPEE)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-1.674.06-5.731.237.4025



University of Queensland





J Biol Chem 289: 19869-80 (2014)

Thiol:disulfide interchange protein (DsbA)

(Acinetobacter baumannii (AYE strain))
BDBM231639
JPEG
(AFDQIDNAPEE)
GoogleScholar
PDB
KEGG
PC cid
PC sid
-1.933.56-5.491.417.4025



University of Queensland





J Biol Chem 289: 19869-80 (2014)