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BDBM50062493 CHEMBL3397421

SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O

InChI Key: InChIKey=HLMSPAOPUQQSIF-XHIGYBCZNA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50062493   
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


(Escherichia coli (strain K12))
BDBM50062493
PNG
(CHEMBL3397421)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1/C40H54N8O10S/c1-22(35(53)45-32(23(2)50)38(56)44-28(21-59)34(41)52)42-39(57)33(31(25-12-6-4-7-13-25)26-14-8-5-9-15-26)46-37(55)30-17-11-19-48(30)40(58)27(20-49)43-36(54)29-16-10-18-47(29)24(3)51/h4-9,12-15,22-23,27-33,49-50,59H,10-11,16-21H2,1-3H3,(H2,41,52)(H,42,57)(H,43,54)(H,44,56)(H,45,53)(H,46,55)/t22-,23+,27-,28-,29-,30-,32-,33-/s2
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 9.70E+3n/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity to oxidized Escherichia coli DsbA by isothermal titration calorimetry assay


J Med Chem 58: 577-87 (2015)


Article DOI: 10.1021/jm500955s
BindingDB Entry DOI: 10.7270/Q2BP04GJ
More data for this
Ligand-Target Pair