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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'liu' and Initial = 'xl'   
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
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092976
PNG
(CHEMBL3586478)
Show SMILES CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
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110n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092980
PNG
(CHEMBL3586479)
Show SMILES OC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C11H13NO5S2/c13-5-8(11(17)19-6-10(15)16)12-9(14)4-7-2-1-3-18-7/h1-3,8,13H,4-6H2,(H,12,14)(H,15,16)/t8-/m0/s1
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170n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092982
PNG
(CHEMBL3585360)
Show SMILES OC(=O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1 |r|
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170n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092997
PNG
(CHEMBL3586481)
Show SMILES OC(=O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1cccs1 |r|
Show InChI InChI=1S/C20H24N2O5S3/c23-17(11-14-5-3-9-28-14)21-8-2-1-7-16(20(27)30-13-19(25)26)22-18(24)12-15-6-4-10-29-15/h3-6,9-10,16H,1-2,7-8,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
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190n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092979
PNG
(CHEMBL3586477)
Show SMILES CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C14H19NO4S2/c1-9(2)6-11(14(19)21-8-13(17)18)15-12(16)7-10-4-3-5-20-10/h3-5,9,11H,6-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
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210n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092842
PNG
(CHEMBL3586476)
Show SMILES CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
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280n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092977
PNG
(CHEMBL3586474)
Show SMILES OC(=O)CSC(=O)CNC(=O)Cc1cccs1
Show InChI InChI=1S/C10H11NO4S2/c12-8(4-7-2-1-3-16-7)11-5-10(15)17-6-9(13)14/h1-3H,4-6H2,(H,11,12)(H,13,14)
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280n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092978
PNG
(CHEMBL3586475)
Show SMILES C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C11H13NO4S2/c1-7(11(16)18-6-10(14)15)12-9(13)5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
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410n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50093027
PNG
(CHEMBL3586482)
Show SMILES OC(=O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1 |r|
Show InChI InChI=1S/C35H46N4O9/c1-5-21(4)30(36-27(40)13-14-28(41)42)32(44)37-29(20(2)3)33(45)39-18-24(17-26(39)31(43)38-35(15-16-35)34(46)47)48-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,20-21,24,26,29-30H,5,13-19H2,1-4H3,(H,36,40)(H,37,44)(H,38,43)(H,41,42)(H,46,47)/t21?,24-,26+,29+,30+/m1/s1
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870n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092981
PNG
(CHEMBL3586480)
Show SMILES OC(=O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1 |r|
Show InChI InChI=1S/C17H17NO4S2/c19-15(10-13-7-4-8-23-13)18-14(17(22)24-11-16(20)21)9-12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H,18,19)(H,20,21)/t14-/m0/s1
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950n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092976
PNG
(CHEMBL3586478)
Show SMILES CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092979
PNG
(CHEMBL3586477)
Show SMILES CC(C)C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C14H19NO4S2/c1-9(2)6-11(14(19)21-8-13(17)18)15-12(16)7-10-4-3-5-20-10/h3-5,9,11H,6-8H2,1-2H3,(H,15,16)(H,17,18)/t11-/m0/s1
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n/an/a 69n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167260
PNG
(CHEMBL3797356)
Show SMILES [H]C1(OC2C(O)C(O)C(CO)OC2OCC2(C)C(O)CCC3(C)C2([H])CCC2(C)C3([H])CC=C3C4([H])CC(C)(O)C(O)CC4(CCC23C)C(O)=O)OC(C)C(O)C(O)C1O |t:35|
Show InChI InChI=1S/C41H66O15/c1-19-27(45)29(47)31(49)33(54-19)56-32-30(48)28(46)22(17-42)55-34(32)53-18-37(3)23-9-12-39(5)24(36(23,2)11-10-25(37)43)8-7-20-21-15-40(6,52)26(44)16-41(21,35(50)51)14-13-38(20,39)4/h7,19,21-34,42-49,52H,8-18H2,1-6H3,(H,50,51)/t19-,21+,22-,23-,24-,25+,26?,27-,28-,29+,30+,31-,32-,33+,34-,36+,37-,38-,39-,40+,41-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092982
PNG
(CHEMBL3585360)
Show SMILES OC(=O)CSC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1 |r|
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n/an/a 290n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092842
PNG
(CHEMBL3586476)
Show SMILES CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
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n/an/a 450n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50093027
PNG
(CHEMBL3586482)
Show SMILES OC(=O)CSC(=O)[C@@H]1CCCN1C(=O)Cc1cccs1 |r|
Show InChI InChI=1S/C35H46N4O9/c1-5-21(4)30(36-27(40)13-14-28(41)42)32(44)37-29(20(2)3)33(45)39-18-24(17-26(39)31(43)38-35(15-16-35)34(46)47)48-19-23-11-8-10-22-9-6-7-12-25(22)23/h6-12,20-21,24,26,29-30H,5,13-19H2,1-4H3,(H,36,40)(H,37,44)(H,38,43)(H,41,42)(H,46,47)/t21?,24-,26+,29+,30+/m1/s1
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n/an/a 450n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092977
PNG
(CHEMBL3586474)
Show SMILES OC(=O)CSC(=O)CNC(=O)Cc1cccs1
Show InChI InChI=1S/C10H11NO4S2/c12-8(4-7-2-1-3-16-7)11-5-10(15)17-6-9(13)14/h1-3H,4-6H2,(H,11,12)(H,13,14)
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n/an/a 840n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092978
PNG
(CHEMBL3586475)
Show SMILES C[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C11H13NO4S2/c1-7(11(16)18-6-10(14)15)12-9(13)5-8-3-2-4-17-8/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)/t7-/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092997
PNG
(CHEMBL3586481)
Show SMILES OC(=O)CSC(=O)[C@H](CCCCNC(=O)Cc1cccs1)NC(=O)Cc1cccs1 |r|
Show InChI InChI=1S/C20H24N2O5S3/c23-17(11-14-5-3-9-28-14)21-8-2-1-7-16(20(27)30-13-19(25)26)22-18(24)12-15-6-4-10-29-15/h3-6,9-10,16H,1-2,7-8,11-13H2,(H,21,23)(H,22,24)(H,25,26)/t16-/m0/s1
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n/an/a 1.08E+3n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092980
PNG
(CHEMBL3586479)
Show SMILES OC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C11H13NO5S2/c13-5-8(11(17)19-6-10(15)16)12-9(14)4-7-2-1-3-18-7/h1-3,8,13H,4-6H2,(H,12,14)(H,15,16)/t8-/m0/s1
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n/an/a 1.49E+3n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Metallo-beta-lactamase L1 type 3


(Stenotrophomonas maltophilia)
BDBM50092981
PNG
(CHEMBL3586480)
Show SMILES OC(=O)CSC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccs1 |r|
Show InChI InChI=1S/C17H17NO4S2/c19-15(10-13-7-4-8-23-13)18-14(17(22)24-11-16(20)21)9-12-5-2-1-3-6-12/h1-8,14H,9-11H2,(H,18,19)(H,20,21)/t14-/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mins prior to...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167265
PNG
(CHEMBL3798016)
Show SMILES [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(=C)CC[C@@]5(CC[C@@]43C)C(O)=O)C2(C)C)OC[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r,t:18|
Show InChI InChI=1S/C40H62O11/c1-20-10-15-40(35(46)47)17-16-38(6)22(23(40)18-20)8-9-26-37(5)13-12-27(36(3,4)25(37)11-14-39(26,38)7)50-34-32(29(43)24(41)19-48-34)51-33-31(45)30(44)28(42)21(2)49-33/h8,21,23-34,41-45H,1,9-19H2,2-7H3,(H,46,47)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38+,39+,40-/m0/s1
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n/an/a 1.85E+4n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Bacteroides fragilis)
BDBM50092842
PNG
(CHEMBL3586476)
Show SMILES CC(C)[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C16H18N2O2.C4H4O4/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;5-3(6)1-2-4(7)8/h5-8,10-12H,1-4,9H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
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n/an/a 3.85E+4n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA overexpressed in Escherichia coli BL21 (DE3) using cefazolin as substrate incubated for 30 mins prior to test...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50140241
PNG
(Allopurinol | Aloral | Aluline 100 | Aluline 300 |...)
Show SMILES O=c1[nH]cnc2[nH]ncc12
Show InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167259
PNG
(CHEMBL3797573)
Show SMILES [H][C@@]12C[C@@](C)([C@@H](O)C[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([H])CC[C@@]12C)C(O)=O)C(O)=O |r,t:15|
Show InChI InChI=1S/C36H56O12/c1-31-10-9-23(38)33(3,17-47-28-27(42)26(41)25(40)20(16-37)48-28)21(31)8-11-35(5)22(31)7-6-18-19-14-32(2,29(43)44)24(39)15-36(19,30(45)46)13-12-34(18,35)4/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/t19-,20+,21+,22+,23-,24-,25+,26-,27+,28+,31-,32-,33+,34+,35+,36+/m0/s1
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n/an/a 4.92E+4n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167266
PNG
(CHEMBL3798919)
Show SMILES [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(=C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)CO)OC[C@H](O)[C@H](O)[C@H]1O |r,t:18|
Show InChI InChI=1S/C46H72O18/c1-21-8-13-46(41(58)64-40-37(57)34(54)32(52)26(62-40)19-60-38-36(56)33(53)31(51)25(17-47)61-38)15-14-44(4)22(23(46)16-21)6-7-28-42(2)11-10-29(63-39-35(55)30(50)24(49)18-59-39)43(3,20-48)27(42)9-12-45(28,44)5/h6,23-40,47-57H,1,7-20H2,2-5H3/t23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,45+,46-/m0/s1
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n/an/a 7.96E+4n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167263
PNG
(CHEMBL3799773)
Show SMILES [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(=C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@]5([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)CO)OC[C@H](O)[C@H](O[C@]2([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O |r,t:18|
Show InChI InChI=1S/C58H90O28/c1-22-9-14-58(53(76)86-51-40(70)35(65)33(63)28(81-51)20-78-48-42(72)38(68)45(27(18-59)80-48)84-50-39(69)34(64)32(62)23(2)79-50)16-15-56(5)24(25(58)17-22)7-8-30-54(3)12-11-31(55(4,21-60)29(54)10-13-57(30,56)6)82-49-43(73)44(26(61)19-77-49)83-52-41(71)36(66)37(67)46(85-52)47(74)75/h7,23,25-46,48-52,59-73H,1,8-21H2,2-6H3,(H,74,75)/t23-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,48+,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1
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n/an/a 9.13E+4n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167267
PNG
(CHEMBL3800156)
Show SMILES [H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(=C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)OC[C@H](O)[C@H](O[C@]2([H])OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O |r,t:18|
Show InChI InChI=1S/C51H80O21/c1-22-9-14-51(46(64)72-45-39(62)36(59)34(57)28(69-45)21-67-42-38(61)35(58)33(56)27(18-52)68-42)16-15-49(5)23(24(51)17-22)7-8-30-48(4)12-11-31(47(2,3)29(48)10-13-50(30,49)6)70-44-40(63)41(26(54)20-66-44)71-43-37(60)32(55)25(53)19-65-43/h7,24-45,52-63H,1,8-21H2,2-6H3/t24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,48-,49+,50+,51-/m0/s1
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Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167264
PNG
(CHEMBL3798188)
Show SMILES [H]C1(OC2C(O)C(C)OC([H])(OC3C(O)C(O)COC3([H])OC3CCC4(C)C([H])(CCC5(C)C4([H])CC=C4C6([H])CC(=C)CCC6(CCC54C)C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3(C)C)C2O)OCC(O)C(O)C1O |t:38|
Show InChI InChI=1S/C57H90O25/c1-23-10-15-57(52(72)82-49-43(70)40(67)38(65)30(78-49)22-75-47-42(69)39(66)37(64)29(19-58)77-47)17-16-55(6)25(26(57)18-23)8-9-32-54(5)13-12-33(53(3,4)31(54)11-14-56(32,55)7)79-51-46(36(63)28(60)21-74-51)81-50-44(71)45(34(61)24(2)76-50)80-48-41(68)35(62)27(59)20-73-48/h8,24,26-51,58-71H,1,9-22H2,2-7H3/t24-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37?,38?,39?,40-,41+,42+,43+,44+,45+,46+,47?,48-,49-,50-,51-,54-,55+,56+,57-/m0/s1
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Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167262
PNG
(CHEMBL3798335)
Show SMILES [H]C1(OC2C(O)COC([H])(OC3C(O)C(O)COC3([H])OC3CCC4(C)C([H])(CCC5(C)C4([H])CC=C4C6([H])CC(=C)CCC6(CCC54C)C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3(C)C)C2O)OCC(O)C(O)C1O |t:37|
Show InChI InChI=1S/C56H88O25/c1-23-9-14-56(51(71)81-49-42(69)39(66)37(64)30(77-49)22-75-46-41(68)38(65)36(63)29(18-57)76-46)16-15-54(5)24(25(56)17-23)7-8-32-53(4)12-11-33(52(2,3)31(53)10-13-55(32,54)6)78-50-45(35(62)27(59)20-74-50)80-48-43(70)44(28(60)21-73-48)79-47-40(67)34(61)26(58)19-72-47/h7,25-50,57-70H,1,8-22H2,2-6H3/t25-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37?,38-,39?,40+,41+,42?,43+,44-,45+,46+,47-,48-,49?,50-,53-,54+,55+,56-/m0/s1
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Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167261
PNG
(CHEMBL3798856)
Show SMILES [H]C1(OC2CCC3(C)C([H])(CCC4(C)C3([H])CC=C3C5([H])CC(CO)CCC5(CCC43C)C(=O)OC3OC(COC4OC(CO)C(OC5([H])OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)C2(C)C)OCC(O)C(O)C1OC1([H])OC(C)C(O)C(O)C1O |t:18|
Show InChI InChI=1S/C58H94O26/c1-23-34(62)38(66)42(70)49(77-23)82-46-29(20-60)79-48(45(73)41(46)69)76-22-30-37(65)40(68)44(72)51(80-30)84-53(74)58-15-10-25(19-59)18-27(58)26-8-9-32-55(5)13-12-33(54(3,4)31(55)11-14-57(32,7)56(26,6)16-17-58)81-52-47(36(64)28(61)21-75-52)83-50-43(71)39(67)35(63)24(2)78-50/h8,23-25,27-52,59-73H,9-22H2,1-7H3/t23-,24-,25+,27-,28-,29?,30+,31-,32+,33-,34-,35-,36?,37+,38+,39+,40-,41?,42+,43+,44+,45+,46?,47+,48+,49-,50-,51-,52-,55-,56+,57+,58-/m0/s1
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Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167258
PNG
(CHEMBL3799475)
Show SMILES [H][C@@]12C[C@@](C)([C@@H](O)C[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)C[C@@H](O)[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O)C(O)=O |r,t:15|
Show InChI InChI=1S/C30H46O8/c1-25-13-18(32)22(34)27(3,15-31)19(25)8-9-29(5)20(25)7-6-16-17-12-26(2,23(35)36)21(33)14-30(17,24(37)38)11-10-28(16,29)4/h6,17-22,31-34H,7-15H2,1-5H3,(H,35,36)(H,37,38)/t17-,18+,19+,20+,21-,22-,25-,26-,27+,28+,29+,30+/m0/s1
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Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Bos taurus (Bovine))
BDBM50167268
PNG
(CHEMBL3799462)
Show SMILES [H]C1(OC2C(O)COC([H])(OC3C(O)C(O)COC3([H])OC3C(O)COC([H])(OC4CCC5(C)C([H])(CCC6(C)C5([H])CC=C5C7([H])CC(=C)CCC7(CCC65C)C(=O)OC5OC(COC6OC(CO)C(OC7([H])OC(C)C(O)C(O)C7O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3O)C2O)OCC(O)C(O)C1O |t:45|
Show InChI InChI=1S/C67H106O33/c1-25-10-15-67(62(86)100-60-47(82)43(78)41(76)34(94-60)24-91-55-48(83)44(79)53(33(19-68)93-55)98-59-46(81)42(77)38(73)26(2)92-59)17-16-65(6)27(28(67)18-25)8-9-36-64(5)13-12-37(63(3,4)35(64)11-14-66(36,65)7)95-57-49(84)52(32(72)22-88-57)97-61-54(40(75)30(70)21-90-61)99-58-50(85)51(31(71)23-89-58)96-56-45(80)39(74)29(69)20-87-56/h8,26,28-61,68-85H,1,9-24H2,2-7H3/t26-,28-,29?,30-,31+,32-,33+,34+,35-,36+,37-,38-,39?,40-,41+,42+,43-,44+,45+,46+,47+,48+,49+,50+,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,64-,65+,66+,67-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Key Laboratory of Structure-Based Drug Design and Discovery (Shenyang Pharmaceutical University)

Curated by ChEMBL


Assay Description
Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric ...


Bioorg Med Chem Lett 26: 2874-2879 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.048
BindingDB Entry DOI: 10.7270/Q2K64KZ2
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Bacteroides fragilis)
BDBM50092976
PNG
(CHEMBL3586478)
Show SMILES CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O |r|
Show InChI InChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.23E+5n/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Inhibition of Bacteroides fragilis CcrA overexpressed in Escherichia coli BL21 (DE3) using cefazolin as substrate incubated for 30 mins prior to test...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair