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7 similar compounds to monomer 50347459

Compile data set for download or QSAR
Wt: 390.3
BDBM50347449
Wt: 424.8
BDBM50347450
Wt: 375.3
BDBM50347453
Wt: 390.3
BDBM50347454
Wt: 409.7
BDBM50347458
Wt: 376.3
BDBM50399362
Wt: 376.3
BDBM50422121

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50347449,50347450,50347453,50347454,50347458,50399362,50422121   
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
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347449
PNG
(CHEMBL1171278)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
Show InChI InChI=1S/C20H22O8/c1-26-19(25)13-4-2-11(3-5-13)12-6-8-14(9-7-12)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
PDB
MMDB

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Article
PubMed
n/an/a 10.4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347450
PNG
(CHEMBL1802194)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(Cl)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
Show InChI InChI=1S/C20H21ClO8/c1-27-19(26)11-4-2-10(3-5-11)12-6-7-13(21)14(8-12)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1
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Article
PubMed
n/an/a 11.8n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347453
PNG
(CHEMBL1802186)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(cc2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-7-5-11(6-8-13)10-1-3-12(4-2-10)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/p-1/t14-,15-,16+,17+,19+/m1/s1
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PubMed
n/an/a 17.1n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347454
PNG
(CHEMBL1171678)
Show SMILES COC(=O)c1ccc(cc1)-c1cccc(OC2OC(CO)C(O)C(O)C2O)c1
Show InChI InChI=1S/C20H22O8/c1-26-19(25)12-7-5-11(6-8-12)13-3-2-4-14(9-13)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
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n/an/a 20n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Adhesin protein fimH


(Escherichia coli (strain K12))
BDBM50347458
PNG
(CHEMBL1802195)
Show SMILES OC[C@H]1O[C@H](Oc2cc(ccc2Cl)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H19ClO8/c20-12-6-5-11(9-1-3-10(4-2-9)18(25)26)7-13(12)27-19-17(24)16(23)15(22)14(8-21)28-19/h1-7,14-17,19,21-24H,8H2,(H,25,26)/p-1/t14-,15-,16+,17+,19+/m1/s1
PDB
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PubMed
n/an/a 29.2n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged FimH carbohydrate recognizing domain expressed in Escherichia coli HM125 using ABTS-substrate after 3 hrs by cal...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
C-type lectin domain family 4 member C


(Homo sapiens)
BDBM50399362
PNG
(CHEMBL1852236)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(cc2)-c2ccc(cc2)C(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-7-5-11(6-8-13)10-1-3-12(4-2-10)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16+,17+,19+/m1/s1
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PubMed
n/an/a 1.00E+6n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Displacement of biotinylated-TM PAA from human DLEC after 3 hrs by colorimetry


J Med Chem 55: 9810-6 (2012)


Article DOI: 10.1021/jm3010338
BindingDB Entry DOI: 10.7270/Q2RV0PT3
More data for this
Ligand-Target Pair
Type 1 fimbiral adhesin FimH


(Escherichia coli (strain UTI89 / UPEC))
BDBM50347454
PNG
(CHEMBL1171678)
Show SMILES COC(=O)c1ccc(cc1)-c1cccc(OC2OC(CO)C(O)C(O)C2O)c1
Show InChI InChI=1S/C20H22O8/c1-26-19(25)12-7-5-11(6-8-12)13-3-2-4-14(9-13)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
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PubMed
n/an/a 3.30E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometr...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Type 1 fimbiral adhesin FimH


(Escherichia coli (strain UTI89 / UPEC))
BDBM50347449
PNG
(CHEMBL1171278)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
Show InChI InChI=1S/C20H22O8/c1-26-19(25)13-4-2-11(3-5-13)12-6-8-14(9-7-12)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3
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PubMed
n/an/a 4.20E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometr...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Type 1 fimbiral adhesin FimH


(Escherichia coli (strain UTI89 / UPEC))
BDBM50347453
PNG
(CHEMBL1802186)
Show SMILES OC[C@H]1O[C@H](Oc2ccc(cc2)-c2ccc(cc2)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-7-5-11(6-8-13)10-1-3-12(4-2-10)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/p-1/t14-,15-,16+,17+,19+/m1/s1
PDB
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PubMed
n/an/a 4.50E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometr...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair
Selectin E


(Homo sapiens)
BDBM50422121
PNG
(CHEMBL2303945)
Show SMILES OC[C@H]1O[C@H](Oc2ccccc2-c2ccc(cc2)C(O)=O)[C@@H](O)[C@H](O)[C@@H]1O
Show InChI InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-4-2-1-3-12(13)10-5-7-11(8-6-10)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16-,17+,19+/m1/s1
PDB
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NCI pathway
Reactome pathway
KEGG

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Article
PubMed
n/an/a 1.46E+7n/an/an/an/an/an/a



Texas Biotechnology Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of HL60 (human leukemia) cell binding to human recombinant e-selectin.


J Med Chem 38: 4976-84 (1996)


Article DOI: 10.1021/jm00026a004
BindingDB Entry DOI: 10.7270/Q2B56KCP
More data for this
Ligand-Target Pair
Type 1 fimbiral adhesin FimH


(Escherichia coli (strain UTI89 / UPEC))
BDBM50347450
PNG
(CHEMBL1802194)
Show SMILES COC(=O)c1ccc(cc1)-c1ccc(Cl)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
Show InChI InChI=1S/C20H21ClO8/c1-27-19(26)11-4-2-10(3-5-11)12-6-7-13(21)14(8-12)28-20-18(25)17(24)16(23)15(9-22)29-20/h2-8,15-18,20,22-25H,9H2,1H3/t15-,16-,17+,18+,20+/m1/s1
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PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometr...


J Med Chem 53: 8627-41 (2010)


Article DOI: 10.1021/jm101011y
BindingDB Entry DOI: 10.7270/Q2Z32003
More data for this
Ligand-Target Pair