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PubMed code 21962988

Compile data set for download or QSAR
Found 31 hits of Enzyme Inhibition Constant Data   
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
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347460
PNG
(CHEMBL1170455)
Show SMILES CCCCCCCOC1OC(CO)C(O)C(O)C1O
Show InChI InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3
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n/an/a 65.6n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357403
PNG
(CHEMBL1917312)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C14H18N4O6/c19-6-10-11(20)12(21)13(22)14(24-10)23-7-8-5-18(17-16-8)9-1-3-15-4-2-9/h1-5,10-14,19-22H,6-7H2/t10-,11-,12+,13+,14+/m1/s1
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n/an/a 70n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357424
PNG
(CHEMBL1917473)
Show SMILES OC[C@H]1O[C@H](OCCc2cn(nn2)-c2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H20N4O8/c21-8-12-13(22)14(23)15(24)16(28-12)27-6-5-9-7-19(18-17-9)10-1-3-11(4-2-10)20(25)26/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
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n/an/a 112n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357407
PNG
(CHEMBL1917308)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)C23CC4CC(CC(C4)C2)C3)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H29N3O6/c23-8-14-15(24)16(25)17(26)18(28-14)27-9-13-7-22(21-20-13)19-4-10-1-11(5-19)3-12(2-10)6-19/h7,10-12,14-18,23-26H,1-6,8-9H2/t10?,11?,12?,14-,15-,16+,17+,18+,19?/m1/s1
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n/an/a 135n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357418
PNG
(CHEMBL1917479)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C15H16F3N3O5/c16-15(17,18)8-3-1-7(2-4-8)9-5-21(20-19-9)14-13(25)12(24)11(23)10(6-22)26-14/h1-5,10-14,22-25H,6H2/t10-,11-,12+,13+,14+/m1/s1
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n/an/a 144n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357423
PNG
(CHEMBL1917474)
Show SMILES OC[C@H]1O[C@H](OCCc2cn(nn2)-c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H20N4O6/c20-8-11-12(21)13(22)14(23)15(25-11)24-6-3-9-7-19(18-17-9)10-1-4-16-5-2-10/h1-2,4-5,7,11-15,20-23H,3,6,8H2/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 153n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357426
PNG
(CHEMBL1917471)
Show SMILES COc1ccc(cc1)-n1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
Show InChI InChI=1S/C16H21N3O7/c1-24-11-4-2-10(3-5-11)19-6-9(17-18-19)8-25-16-15(23)14(22)13(21)12(7-20)26-16/h2-6,12-16,20-23H,7-8H2,1H3/t12-,13-,14+,15+,16+/m1/s1
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n/an/a 161n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357410
PNG
(CHEMBL1917305)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2cncc(c2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H18N4O8/c20-5-10-11(21)12(22)13(23)15(27-10)26-6-8-4-19(18-17-8)9-1-7(14(24)25)2-16-3-9/h1-4,10-13,15,20-23H,5-6H2,(H,24,25)/p-1/t10-,11-,12+,13+,15+/m1/s1
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n/an/a 169n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357400
PNG
(CHEMBL1917484)
Show SMILES OC[C@H]1O[C@H](Cn2cc(nn2)-c2ccc(cc2)C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H18F3N3O5/c17-16(18,19)9-3-1-8(2-4-9)10-5-22(21-20-10)6-11-13(24)15(26)14(25)12(7-23)27-11/h1-5,11-15,23-26H,6-7H2/t11-,12-,13-,14-,15-/m1/s1
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n/an/a 194n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357422
PNG
(CHEMBL1917475)
Show SMILES OC[C@H]1O[C@H](OCCc2cn(nn2)-c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H20FN3O6/c17-9-1-3-11(4-2-9)20-7-10(18-19-20)5-6-25-16-15(24)14(23)13(22)12(8-21)26-16/h1-4,7,12-16,21-24H,5-6,8H2/t12-,13-,14+,15+,16+/m1/s1
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n/an/a 196n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357412
PNG
(CHEMBL1917303)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H19N3O8/c20-6-11-12(21)13(22)14(23)16(27-11)26-7-9-5-19(18-17-9)10-3-1-8(2-4-10)15(24)25/h1-5,11-14,16,20-23H,6-7H2,(H,24,25)/p-1/t11-,12-,13+,14+,16+/m1/s1
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n/an/a 207n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357417
PNG
(CHEMBL1917480)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1cccnc1
Show InChI InChI=1S/C13H16N4O5/c18-6-9-10(19)11(20)12(21)13(22-9)17-5-8(15-16-17)7-2-1-3-14-4-7/h1-5,9-13,18-21H,6H2/t9-,10-,11+,12+,13+/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357425
PNG
(CHEMBL1917472)
Show SMILES COc1cccc(Cn2cc(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
Show InChI InChI=1S/C18H25N3O7/c1-26-13-4-2-3-11(7-13)8-21-9-12(19-20-21)5-6-27-18-17(25)16(24)15(23)14(10-22)28-18/h2-4,7,9,14-18,22-25H,5-6,8,10H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357420
PNG
(CHEMBL1917477)
Show SMILES Cc1ccc(cc1)-c1cn(nn1)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C15H19N3O5/c1-8-2-4-9(5-3-8)10-6-18(17-16-10)15-14(22)13(21)12(20)11(7-19)23-15/h2-6,11-15,19-22H,7H2,1H3/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 248n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357421
PNG
(CHEMBL1917476)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1ccccc1
Show InChI InChI=1S/C14H17N3O5/c18-7-10-11(19)12(20)13(21)14(22-10)17-6-9(15-16-17)8-4-2-1-3-5-8/h1-6,10-14,18-21H,7H2/t10-,11-,12+,13+,14+/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357411
PNG
(CHEMBL1917304)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2cccc(c2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H19N3O8/c20-6-11-12(21)13(22)14(23)16(27-11)26-7-9-5-19(18-17-9)10-3-1-2-8(4-10)15(24)25/h1-5,11-14,16,20-23H,6-7H2,(H,24,25)/p-1/t11-,12-,13+,14+,16+/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357398
PNG
(CHEMBL1917486)
Show SMILES OC[C@H]1O[C@H](Cn2cc(COc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H21N3O6/c20-8-13-15(22)16(23)14(21)12(25-13)7-19-6-10(17-18-19)9-24-11-4-2-1-3-5-11/h1-6,12-16,20-23H,7-9H2/t12-,13-,14-,15-,16-/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357419
PNG
(CHEMBL1917478)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(nn1)-c1cccc(Cl)c1
Show InChI InChI=1S/C14H16ClN3O5/c15-8-3-1-2-7(4-8)9-5-18(17-16-9)14-13(22)12(21)11(20)10(6-19)23-14/h1-5,10-14,19-22H,6H2/t10-,11-,12+,13+,14+/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357399
PNG
(CHEMBL1917485)
Show SMILES OC[C@H]1O[C@H](Cn2cc(nn2)-c2cccnc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C14H18N4O5/c19-7-11-13(21)14(22)12(20)10(23-11)6-18-5-9(16-17-18)8-2-1-3-15-4-8/h1-5,10-14,19-22H,6-7H2/t10-,11-,12-,13-,14-/m1/s1
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University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357401
PNG
(CHEMBL1917470)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2cccc(F)c2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H18FN3O6/c16-8-2-1-3-10(4-8)19-5-9(17-18-19)7-24-15-14(23)13(22)12(21)11(6-20)25-15/h1-5,11-15,20-23H,6-7H2/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 348n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357404
PNG
(CHEMBL1917311)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H18N4O8/c20-6-11-12(21)13(22)14(23)15(27-11)26-7-8-5-18(17-16-8)9-1-3-10(4-2-9)19(24)25/h1-5,11-15,20-23H,6-7H2/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 397n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357408
PNG
(CHEMBL1917307)
Show SMILES Nc1ccc(cc1)-n1cc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
Show InChI InChI=1S/C15H20N4O6/c16-8-1-3-10(4-2-8)19-5-9(17-18-19)7-24-15-14(23)13(22)12(21)11(6-20)25-15/h1-5,11-15,20-23H,6-7,16H2/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 420n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357405
PNG
(CHEMBL1917310)
Show SMILES COc1cccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
Show InChI InChI=1S/C17H23N3O7/c1-25-12-4-2-3-10(5-12)6-20-7-11(18-19-20)9-26-17-16(24)15(23)14(22)13(8-21)27-17/h2-5,7,13-17,21-24H,6,8-9H2,1H3/t13-,14-,15+,16+,17+/m1/s1
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n/an/a 452n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357416
PNG
(CHEMBL1917302)
Show SMILES OC[C@H]1O[C@@H]([C@@H](O)[C@@H](O)[C@@H]1O)n1cc(COc2ccccc2)nn1
Show InChI InChI=1S/C15H19N3O6/c19-7-11-12(20)13(21)14(22)15(24-11)18-6-9(16-17-18)8-23-10-4-2-1-3-5-10/h1-6,11-15,19-22H,7-8H2/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 493n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357406
PNG
(CHEMBL1917309)
Show SMILES COc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
Show InChI InChI=1S/C17H23N3O7/c1-25-12-4-2-10(3-5-12)6-20-7-11(18-19-20)9-26-17-16(24)15(23)14(22)13(8-21)27-17/h2-5,7,13-17,21-24H,6,8-9H2,1H3/t13-,14-,15+,16+,17+/m1/s1
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n/an/a 511n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357415
PNG
(CHEMBL1917481)
Show SMILES OC[C@H]1O[C@H](Cn2cc(nn2)-c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H19N3O5/c19-8-12-14(21)15(22)13(20)11(23-12)7-18-6-10(16-17-18)9-4-2-1-3-5-9/h1-6,11-15,19-22H,7-8H2/t11-,12-,13-,14-,15-/m1/s1
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n/an/a 560n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357414
PNG
(CHEMBL1917482)
Show SMILES Cc1ccc(cc1)-c1cn(C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
Show InChI InChI=1S/C16H21N3O5/c1-9-2-4-10(5-3-9)11-6-19(18-17-11)7-12-14(21)16(23)15(22)13(8-20)24-12/h2-6,12-16,20-23H,7-8H2,1H3/t12-,13-,14-,15-,16-/m1/s1
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n/an/a 565n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357413
PNG
(CHEMBL1917483)
Show SMILES OC[C@H]1O[C@H](Cn2cc(nn2)-c2cccc(Cl)c2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H18ClN3O5/c16-9-3-1-2-8(4-9)10-5-19(18-17-10)6-11-13(21)15(23)14(22)12(7-20)24-11/h1-5,11-15,20-23H,6-7H2/t11-,12-,13-,14-,15-/m1/s1
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n/an/a 639n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357409
PNG
(CHEMBL1917306)
Show SMILES OC[C@H]1O[C@H](OCc2cn(Cc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C16H21N3O6/c20-8-12-13(21)14(22)15(23)16(25-12)24-9-11-7-19(18-17-11)6-10-4-2-1-3-5-10/h1-5,7,12-16,20-23H,6,8-9H2/t12-,13-,14+,15+,16+/m1/s1
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n/an/a 667n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50357402
PNG
(CHEMBL1917469)
Show SMILES OC[C@H]1O[C@H](OCc2cn(nn2)-c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C15H18FN3O6/c16-8-1-3-10(4-2-8)19-5-9(17-18-19)7-24-15-14(23)13(22)12(21)11(6-20)25-15/h1-5,11-15,20-23H,6-7H2/t11-,12-,13+,14+,15+/m1/s1
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n/an/a 778n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50166886
PNG
(CHEMBL195368 | methyl alpha-D-mannoside)
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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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia...


Bioorg Med Chem 19: 6454-73 (2011)


Article DOI: 10.1016/j.bmc.2011.08.057
BindingDB Entry DOI: 10.7270/Q2416XGX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%