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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'PA-I galactophilic lectin'   
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
PA-I galactophilic lectin


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50034082
PNG
(CHEMBL3358626)
Show SMILES C[C@H]1O[C@@H](OCCOCCOCCn2cc(COc3c4Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc3cc(c4)C(C)(C)C)c7OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)C(C)(C)C)c6OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)C(C)(C)C)c5OCc3cn(CCOCCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn3)C(C)(C)C)nn2)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C104H156N12O35/c1-61-81(120)85(124)89(128)97(148-61)140-34-30-136-26-22-132-18-14-113-50-74(105-109-113)57-144-93-62-38-64-44-71(102(5,6)7)46-66(94(64)145-58-75-51-114(110-106-75)15-19-133-23-27-137-31-35-141-98-90(129)86(125)82(121)78(54-117)149-98)40-68-48-73(104(11,12)13)49-69(96(68)147-60-77-53-116(112-108-77)17-21-135-25-29-139-33-37-143-100-92(131)88(127)84(123)80(56-119)151-100)41-67-47-72(103(8,9)10)45-65(39-63(93)43-70(42-62)101(2,3)4)95(67)146-59-76-52-115(111-107-76)16-20-134-24-28-138-32-36-142-99-91(130)87(126)83(122)79(55-118)150-99/h42-53,61,78-92,97-100,117-131H,14-41,54-60H2,1-13H3/t61-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1
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UniProtKB/SwissProt

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Article
PubMed
n/an/an/a 176n/an/an/an/an/a



Universit£ Lyon 1& VetAgro Sup

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas aeruginosa LecA by ITC method


J Med Chem 57: 10275-89 (2014)


Article DOI: 10.1021/jm500038p
BindingDB Entry DOI: 10.7270/Q2251KSP
More data for this
Ligand-Target Pair
PA-I galactophilic lectin


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50034081
PNG
(CHEBI:55507 | CHEMBL467773)
Show SMILES CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7+/m1/s1
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PC sid
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Article
PubMed
n/an/an/a 2.00E+4n/an/an/an/an/a



Universit£ Lyon 1& VetAgro Sup

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas aeruginosa LecA by ITC method


J Med Chem 57: 10275-89 (2014)


Article DOI: 10.1021/jm500038p
BindingDB Entry DOI: 10.7270/Q2251KSP
More data for this
Ligand-Target Pair
PA-I galactophilic lectin


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50243888
PNG
(CHEMBL442951 | methyl beta-D-galactopyranoside | m...)
Show SMILES CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1
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Article
PubMed
n/an/an/a 7.00E+4n/an/an/an/an/a



Universit£ Lyon 1& VetAgro Sup

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas aeruginosa LecA by ITC method


J Med Chem 57: 10275-89 (2014)


Article DOI: 10.1021/jm500038p
BindingDB Entry DOI: 10.7270/Q2251KSP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PA-I galactophilic lectin


(Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 /...)
BDBM50034083
PNG
(CHEMBL3358629)
Show SMILES OC[C@H]1O[C@@H](OCCOCCOCCn2cc(CO)nn2)[C@H](O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C15H27N3O9/c19-8-10-7-18(17-16-10)1-2-24-3-4-25-5-6-26-15-14(23)13(22)12(21)11(9-20)27-15/h7,11-15,19-23H,1-6,8-9H2/t11-,12+,13+,14-,15-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 1.50E+5n/an/an/an/an/a



Universit£ Lyon 1& VetAgro Sup

Curated by ChEMBL


Assay Description
Binding affinity to Pseudomonas aeruginosa LecA by ITC method


J Med Chem 57: 10275-89 (2014)


Article DOI: 10.1021/jm500038p
BindingDB Entry DOI: 10.7270/Q2251KSP
More data for this
Ligand-Target Pair