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Compile Data Set for Download or QSAR

Found 128 hits   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
LecB


(Pseudomonas aeruginosa)
BDBM50506709
PNG
(CHEMBL3218456)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](C)CC)C(N)=O
Show InChI InChI=1S/C172H289N35O43/c1-19-97(12)135(150(179)224)201-162(236)122(86-106-91-180-92-184-106)196-155(229)109(193-168(242)137(99(14)21-3)203-157(231)111(55-29-38-68-174)192-161(235)121(85-105-52-26-23-27-53-105)195-154(228)108(190-159(233)119(83-96(10)11)200-166(240)126-66-49-79-207(126)172(246)115(62-33-42-72-178)188-134(211)90-130-145(219)149(223)141(215)103(18)250-130)57-35-44-74-182-152(226)117(81-94(6)7)198-164(238)124-64-47-77-205(124)170(244)113(60-31-40-70-176)186-132(209)88-128-143(217)147(221)139(213)101(16)248-128)58-36-45-75-183-167(241)136(98(13)20-2)202-156(230)110(54-28-37-67-173)191-160(234)120(84-104-50-24-22-25-51-104)194-153(227)107(189-158(232)118(82-95(8)9)199-165(239)125-65-48-78-206(125)171(245)114(61-32-41-71-177)187-133(210)89-129-144(218)148(222)140(214)102(17)249-129)56-34-43-73-181-151(225)116(80-93(4)5)197-163(237)123-63-46-76-204(123)169(243)112(59-30-39-69-175)185-131(208)87-127-142(216)146(220)138(212)100(15)247-127/h22-27,50-53,91-103,107-130,135-149,212-223H,19-21,28-49,54-90,173-178H2,1-18H3,(H2,179,224)(H,180,184)(H,181,225)(H,182,226)(H,183,241)(H,185,208)(H,186,209)(H,187,210)(H,188,211)(H,189,232)(H,190,233)(H,191,234)(H,192,235)(H,193,242)(H,194,227)(H,195,228)(H,196,229)(H,197,237)(H,198,238)(H,199,239)(H,200,240)(H,201,236)(H,202,230)(H,203,231)/t97-,98-,99-,100-,101-,102-,103-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,135-,136-,137-,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of biotinylated polymeric fucose binding to Pseudomonas aeruginosa LecB expressed in Escherichia coli BL21(DE3) preincubated for 1 hr foll...


Eur J Med Chem 161: 154-178 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.036
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505620
PNG
(CHEMBL4550640)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H21NO6S2/c1-12-17(21)19(23)18(22)15(26-12)11-20-28(24,25)16-10-9-14(27-16)8-7-13-5-3-2-4-6-13/h2-6,9-10,12,15,17-23H,11H2,1H3/t12-,15+,17+,18+,19+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505626
PNG
(CHEMBL4461208)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2sccc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C12H19NO6S2/c1-6-3-4-20-12(6)21(17,18)13-5-8-10(15)11(16)9(14)7(2)19-8/h3-4,7-11,13-16H,5H2,1-2H3/t7-,8+,9+,10+,11+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 200n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50509063
PNG
(CHEMBL4515649)
Show SMILES C[C@@H]1O[C@@H](OCc2cn(CCCCCC(=O)N(O)Cc3cn(CCCOc4c5Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc4cc(c5)C(C)(C)C)c8OCCCn4cc(CN(O)C(=O)CCCCCn5cc(CO[C@@H]8O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)nn5)nn4)C(C)(C)C)c7OCCCn4cc(CN(O)C(=O)CCCCCn5cc(CO[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)nn5)nn4)C(C)(C)C)c6OCCCn4cc(CN(O)C(=O)CCCCCn5cc(CO[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)nn5)nn4)C(C)(C)C)nn3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C128H188N28O32/c1-77-105(161)109(165)113(169)121(185-77)181-73-97-65-145(141-133-97)37-25-17-21-33-101(157)153(173)69-93-61-149(137-129-93)41-29-45-177-117-81-49-83-55-90(126(8,9)10)57-85(118(83)178-46-30-42-150-62-94(130-138-150)70-154(174)102(158)34-22-18-26-38-146-66-98(134-142-146)74-182-122-114(170)110(166)106(162)78(2)186-122)51-87-59-92(128(14,15)16)60-88(120(87)180-48-32-44-152-64-96(132-140-152)72-156(176)104(160)36-24-20-28-40-148-68-100(136-144-148)76-184-124-116(172)112(168)108(164)80(4)188-124)52-86-58-91(127(11,12)13)56-84(50-82(117)54-89(53-81)125(5,6)7)119(86)179-47-31-43-151-63-95(131-139-151)71-155(175)103(159)35-23-19-27-39-147-67-99(135-143-147)75-183-123-115(171)111(167)107(163)79(3)187-123/h53-68,77-80,105-116,121-124,161-176H,17-52,69-76H2,1-16H3/t77-,78-,79-,80-,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,121+,122+,123+,124+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 249n/an/an/an/an/an/a



CNRS-Universit£ de Picardie Jules Verne

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay


J Med Chem 62: 7722-7738 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00481
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505608
PNG
(CHEMBL4451868)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2ccccc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO6S2/c1-12-5-3-4-6-14(12)7-8-15-9-10-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-6,9-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505617
PNG
(CHEMBL1234282)
Show SMILES CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
Purchase

KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 270n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 t...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505597
PNG
(CHEMBL4473234)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2ccc(cc2)C2CC2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C22H25NO6S2/c1-13-20(24)22(26)21(25)18(29-13)12-23-31(27,28)19-11-10-17(30-19)9-4-14-2-5-15(6-3-14)16-7-8-16/h2-3,5-6,10-11,13,16,18,20-26H,7-8,12H2,1H3/t13-,18+,20+,21+,22+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505596
PNG
(CHEMBL4439075)
Show SMILES COc1ccc(cc1)C#Cc1ccc(s1)S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO7S2/c1-12-18(22)20(24)19(23)16(28-12)11-21-30(25,26)17-10-9-15(29-17)8-5-13-3-6-14(27-2)7-4-13/h3-4,6-7,9-10,12,16,18-24H,11H2,1-2H3/t12-,16+,18+,19+,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505595
PNG
(CHEMBL4451796)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2cccc(C)c2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO6S2/c1-12-4-3-5-14(10-12)6-7-15-8-9-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-5,8-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505610
PNG
(CHEMBL4461092)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#CC(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C16H23NO7S2/c1-9-13(18)15(20)14(19)11(24-9)8-17-26(22,23)12-5-4-10(25-12)6-7-16(2,3)21/h4-5,9,11,13-15,17-21H,8H2,1-3H3/t9-,11+,13+,14+,15+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 310n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505606
PNG
(CHEMBL4551638)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(C)cs2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C12H19NO6S2/c1-6-3-9(20-5-6)21(17,18)13-4-8-11(15)12(16)10(14)7(2)19-8/h3,5,7-8,10-16H,4H2,1-2H3/t7-,8+,10+,11+,12+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 320n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505618
PNG
(CHEMBL4462845)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(C)oc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C13H21NO7S/c1-6-4-10(7(2)20-6)22(18,19)14-5-9-12(16)13(17)11(15)8(3)21-9/h4,8-9,11-17H,5H2,1-3H3/t8-,9+,11+,12+,13+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505604
PNG
(CHEMBL4574479)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(C)sc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C13H21NO6S2/c1-6-4-10(8(3)21-6)22(18,19)14-5-9-12(16)13(17)11(15)7(2)20-9/h4,7,9,11-17H,5H2,1-3H3/t7-,9+,11+,12+,13+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505593
PNG
(CHEMBL4453855)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C16H25NO6S/c1-8-5-9(2)16(10(3)6-8)24(21,22)17-7-12-14(19)15(20)13(18)11(4)23-12/h5-6,11-15,17-20H,7H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 t...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505593
PNG
(CHEMBL4453855)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C16H25NO6S/c1-8-5-9(2)16(10(3)6-8)24(21,22)17-7-12-14(19)15(20)13(18)11(4)23-12/h5-6,11-15,17-20H,7H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of N-(Fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 22 to 24 hrs by ...


Eur J Med Chem 161: 154-178 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.036
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505609
PNG
(CHEMBL4526041)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO6S2/c1-12-3-5-14(6-4-12)7-8-15-9-10-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-6,9-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
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n/an/a 350n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505602
PNG
(CHEMBL4434928)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cnoc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H18N2O7S/c1-5-8(4-12-20-5)21(17,18)13-3-7-10(15)11(16)9(14)6(2)19-7/h4,6-7,9-11,13-16H,3H2,1-2H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 380n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505607
PNG
(CHEMBL4442247)
Show SMILES CCc1ccc(s1)S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C13H21NO6S2/c1-3-8-4-5-10(21-8)22(18,19)14-6-9-12(16)13(17)11(15)7(2)20-9/h4-5,7,9,11-17H,3,6H2,1-2H3/t7-,9+,11+,12+,13+/m0/s1
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n/an/a 380n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505598
PNG
(CHEMBL4560431)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#CCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C21H25NO6S2/c1-14-19(23)21(25)20(24)17(28-14)13-22-30(26,27)18-12-11-16(29-18)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-12,14,17,19-25H,5,9,13H2,1H3/t14-,17+,19+,20+,21+/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505613
PNG
(CHEMBL4441817)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO6S2/c1-6-9(13)11(15)10(14)7(18-6)5-12-20(16,17)8-3-2-4-19-8/h2-4,6-7,9-15H,5H2,1H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 t...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505613
PNG
(CHEMBL4441817)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO6S2/c1-6-9(13)11(15)10(14)7(18-6)5-12-20(16,17)8-3-2-4-19-8/h2-4,6-7,9-15H,5H2,1H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of N-(Fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 22 to 24 hrs by ...


Eur J Med Chem 161: 154-178 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.036
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505592
PNG
(CHEMBL4451328)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(\C=C/c3ccccc3)s2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H23NO6S2/c1-12-17(21)19(23)18(22)15(26-12)11-20-28(24,25)16-10-9-14(27-16)8-7-13-5-3-2-4-6-13/h2-10,12,15,17-23H,11H2,1H3/b8-7-/t12-,15+,17+,18+,19+/m0/s1
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n/an/a 440n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505601
PNG
(CHEMBL4442822)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccco2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO7S/c1-6-9(13)11(15)10(14)7(19-6)5-12-20(16,17)8-3-2-4-18-8/h2-4,6-7,9-15H,5H2,1H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 460n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505588
PNG
(CHEMBL4457951)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(C)oc2C(F)(F)F)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C13H18F3NO7S/c1-5-3-8(12(23-5)13(14,15)16)25(21,22)17-4-7-10(19)11(20)9(18)6(2)24-7/h3,6-7,9-11,17-20H,4H2,1-2H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 460n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50509060
PNG
(CHEMBL4515315)
Show SMILES C[C@@H]1O[C@@H](OCc2cn(CCCCCC(=O)NOCc3ccccc3)nn2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C22H32N4O7/c1-15-19(28)20(29)21(30)22(33-15)31-14-17-12-26(25-23-17)11-7-3-6-10-18(27)24-32-13-16-8-4-2-5-9-16/h2,4-5,8-9,12,15,19-22,28-30H,3,6-7,10-11,13-14H2,1H3,(H,24,27)/t15-,19+,20+,21-,22+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



CNRS-Universit£ de Picardie Jules Verne

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay


J Med Chem 62: 7722-7738 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00481
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505605
PNG
(CHEMBL4466447)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(C)s2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C12H19NO6S2/c1-6-3-4-9(20-6)21(17,18)13-5-8-11(15)12(16)10(14)7(2)19-8/h3-4,7-8,10-16H,5H2,1-2H3/t7-,8+,10+,11+,12+/m0/s1
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n/an/a 560n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505591
PNG
(CHEMBL4459505)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Br)s2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H16BrNO6S2/c1-5-9(14)11(16)10(15)6(19-5)4-13-21(17,18)8-3-2-7(12)20-8/h2-3,5-6,9-11,13-16H,4H2,1H3/t5-,6+,9+,10+,11+/m0/s1
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n/an/a 570n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505624
PNG
(CHEMBL4593306)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccsc2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO6S2/c1-6-9(13)11(15)10(14)8(18-6)4-12-20(16,17)7-2-3-19-5-7/h2-3,5-6,8-15H,4H2,1H3/t6-,8+,9+,10+,11+/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50509061
PNG
(CHEMBL4554703)
Show SMILES CC(C)(C)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2OCCCn1cc(CN(O)C(=O)CCCCCn2cc(CO[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)nn2)nn1)c5OCCCn1cc(CN(O)C(=O)CCCCCn2cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn2)nn1)C(C)(C)C)c4OCCCn1cc(CN(O)C(=O)CCCCCn2cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn2)nn1)C(C)(C)C)c3OCCCn1cc(CN(O)C(=O)CCCCCn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)nn1)C(C)(C)C
Show InChI InChI=1S/C128H188N28O36/c1-125(2,3)85-49-77-45-79-51-86(126(4,5)6)53-81(118(79)182-42-26-38-150-58-90(130-138-150)66-154(178)102(162)30-18-14-22-34-146-62-94(134-142-146)74-186-122-114(174)110(170)106(166)98(70-158)190-122)47-83-55-88(128(10,11)12)56-84(120(83)184-44-28-40-152-60-92(132-140-152)68-156(180)104(164)32-20-16-24-36-148-64-96(136-144-148)76-188-124-116(176)112(172)108(168)100(72-160)192-124)48-82-54-87(127(7,8)9)52-80(119(82)183-43-27-39-151-59-91(131-139-151)67-155(179)103(163)31-19-15-23-35-147-63-95(135-143-147)75-187-123-115(175)111(171)107(167)99(71-159)191-123)46-78(50-85)117(77)181-41-25-37-149-57-89(129-137-149)65-153(177)101(161)29-17-13-21-33-145-61-93(133-141-145)73-185-121-113(173)109(169)105(165)97(69-157)189-121/h49-64,97-100,105-116,121-124,157-160,165-180H,13-48,65-76H2,1-12H3/t97-,98-,99-,100-,105-,106-,107-,108-,109+,110+,111+,112+,113+,114+,115+,116+,121+,122+,123+,124+/m1/s1
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n/an/a 664n/an/an/an/an/an/a



CNRS-Universit£ de Picardie Jules Verne

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay


J Med Chem 62: 7722-7738 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00481
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505603
PNG
(CHEMBL4468528)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cn(C)nc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C12H21N3O6S/c1-6-9(5-15(3)14-6)22(19,20)13-4-8-11(17)12(18)10(16)7(2)21-8/h5,7-8,10-13,16-18H,4H2,1-3H3/t7-,8+,10+,11+,12+/m0/s1
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n/an/a 680n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505590
PNG
(CHEMBL4585771)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccn(C)n2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H19N3O6S/c1-6-9(15)11(17)10(16)7(20-6)5-12-21(18,19)8-3-4-14(2)13-8/h3-4,6-7,9-12,15-17H,5H2,1-2H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505617
PNG
(CHEMBL1234282)
Show SMILES CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
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n/an/a 840n/an/an/an/an/an/a



CNRS-Universit£ de Picardie Jules Verne

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa LecB by fluorescence polarization assay


J Med Chem 62: 7722-7738 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00481
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505617
PNG
(CHEMBL1234282)
Show SMILES CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1
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n/an/a 840n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50242419
PNG
(6-Deoxy-L-galactose | 6-deoxy-L-galactopyranoseL-f...)
Show SMILES C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 t...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505619
PNG
(CHEMBL4584039)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cnn(C)c2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H19N3O6S/c1-6-9(15)11(17)10(16)8(20-6)4-13-21(18,19)7-3-12-14(2)5-7/h3,5-6,8-11,13,15-17H,4H2,1-2H3/t6-,8+,9+,10+,11+/m0/s1
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n/an/a 960n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505593
PNG
(CHEMBL4453855)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C16H25NO6S/c1-8-5-9(2)16(10(3)6-8)24(21,22)17-7-12-14(19)15(20)13(18)11(4)23-12/h5-6,11-15,17-20H,7H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
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n/an/a 970n/an/an/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of N-(Fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB after 22 to 24 hrs by ...


Eur J Med Chem 161: 154-178 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.036
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505593
PNG
(CHEMBL4453855)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C16H25NO6S/c1-8-5-9(2)16(10(3)6-8)24(21,22)17-7-12-14(19)15(20)13(18)11(4)23-12/h5-6,11-15,17-20H,7H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
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n/an/a 970n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505589
PNG
(CHEMBL4514935)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(Cl)c(Cl)s2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H15Cl2NO6S2/c1-4-8(15)10(17)9(16)6(20-4)3-14-22(18,19)7-2-5(12)11(13)21-7/h2,4,6,8-10,14-17H,3H2,1H3/t4-,6+,8+,9+,10+/m0/s1
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n/an/a 1.04E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505626
PNG
(CHEMBL4461208)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2sccc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C12H19NO6S2/c1-6-3-4-20-12(6)21(17,18)13-5-8-10(15)11(16)9(14)7(2)19-8/h3-4,7-11,13-16H,5H2,1-2H3/t7-,8+,9+,10+,11+/m0/s1
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n/an/a 1.32E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505620
PNG
(CHEMBL4550640)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H21NO6S2/c1-12-17(21)19(23)18(22)15(26-12)11-20-28(24,25)16-10-9-14(27-16)8-7-13-5-3-2-4-6-13/h2-6,9-10,12,15,17-23H,11H2,1H3/t12-,15+,17+,18+,19+/m0/s1
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n/an/a 1.52E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505608
PNG
(CHEMBL4451868)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2ccccc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO6S2/c1-12-5-3-4-6-14(12)7-8-15-9-10-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-6,9-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
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n/an/a 1.62E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505609
PNG
(CHEMBL4526041)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2ccc(C)cc2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO6S2/c1-12-3-5-14(6-4-12)7-8-15-9-10-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-6,9-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505595
PNG
(CHEMBL4451796)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(s2)C#Cc2cccc(C)c2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO6S2/c1-12-4-3-5-14(10-12)6-7-15-8-9-17(28-15)29(25,26)21-11-16-19(23)20(24)18(22)13(2)27-16/h3-5,8-10,13,16,18-24H,11H2,1-2H3/t13-,16+,18+,19+,20+/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505596
PNG
(CHEMBL4439075)
Show SMILES COc1ccc(cc1)C#Cc1ccc(s1)S(=O)(=O)NC[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C20H23NO7S2/c1-12-18(22)20(24)19(23)16(28-12)11-21-30(25,26)17-10-9-15(29-17)8-5-13-3-6-14(27-2)7-4-13/h3-4,6-7,9-10,12,16,18-24H,11H2,1-2H3/t12-,16+,18+,19+,20+/m0/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505613
PNG
(CHEMBL4441817)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO6S2/c1-6-9(13)11(15)10(14)7(18-6)5-12-20(16,17)8-3-2-4-19-8/h2-4,6-7,9-15H,5H2,1H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1 LecB after 6 hrs by fluorescence polarization assay


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505613
PNG
(CHEMBL4441817)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO6S2/c1-6-9(13)11(15)10(14)7(18-6)5-12-20(16,17)8-3-2-4-19-8/h2-4,6-7,9-15H,5H2,1H3/t6-,7+,9+,10+,11+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of N-(Fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB after 22 to 24 hrs by ...


Eur J Med Chem 161: 154-178 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.036
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505614
PNG
(CHEMBL4453100)
Show SMILES CO[C@H]1O[C@H](CNS(=O)(=O)c2cccs2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO7S2/c1-18-11-10(15)9(14)8(13)6(19-11)5-12-21(16,17)7-3-2-4-20-7/h2-4,6,8-15H,5H2,1H3/t6-,8-,9+,10+,11+/m1/s1
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n/an/a 1.84E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 t...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505624
PNG
(CHEMBL4593306)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2ccsc2)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C11H17NO6S2/c1-6-9(13)11(15)10(14)8(18-6)4-12-20(16,17)7-2-3-19-5-7/h2-3,5-6,8-15H,4H2,1H3/t6-,8+,9+,10+,11+/m0/s1
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n/an/a 1.85E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505616
PNG
(CHEMBL3590172)
Show SMILES CO[C@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C16H25NO7S/c1-8-5-9(2)15(10(3)6-8)25(21,22)17-7-11-12(18)13(19)14(20)16(23-4)24-11/h5-6,11-14,16-20H,7H2,1-4H3/t11-,12-,13+,14+,16+/m1/s1
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n/an/a 1.86E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)-thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB after 8 t...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
LecB


(Pseudomonas aeruginosa)
BDBM50505604
PNG
(CHEMBL4574479)
Show SMILES C[C@@H]1O[C@H](CNS(=O)(=O)c2cc(C)sc2C)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C13H21NO6S2/c1-6-4-10(8(3)21-6)22(18,19)14-5-9-12(16)13(17)11(15)7(2)20-9/h4,7,9,11-17H,5H2,1-3H3/t7-,9+,11+,12+,13+/m0/s1
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n/an/a 1.87E+3n/an/an/an/an/an/a



Helmholtz Institute for Pharmaceutical Research Saarland (HIPS)

Curated by ChEMBL


Assay Description
Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24...


J Med Chem 62: 9201-9216 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01120
More data for this
Ligand-Target Pair
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