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BDBM103982 LecB Inhibitor Ligand 6

SMILES: CC1O[C@@H](OCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)[C@@H](O)C(O)[C@@H]1O

InChI Key: InChIKey=PNZXHHORIJRZRG-FTCYFBLSSA-N

Data: 1 IC50  1 EC50

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Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 103982   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
LecB


(Pseudomonas aeruginosa)
BDBM103982
PNG
(LecB Inhibitor Ligand 6)
Show SMILES CC1O[C@@H](OCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)[C@@H](O)C(O)[C@@H]1O
Show InChI InChI=1S/C29H28N2O10S/c1-13-24(34)25(35)26(36)28(40-13)39-9-8-30-29(42)31-14-2-5-17(20(10-14)27(37)38)23-18-6-3-15(32)11-21(18)41-22-12-16(33)4-7-19(22)23/h2-7,10-13,24-26,28,32,34-36H,8-9H2,1H3,(H,37,38)(H2,30,31,42)/t13?,24-,25?,26+,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.74E+3n/a 697n/an/an/an/a



University of Konstanz





ACS Chem Biol 8: 1775-84 (2013)


Article DOI: 10.1021/cb400371r
BindingDB Entry DOI: 10.7270/Q21J98C3
More data for this
Ligand-Target Pair