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Compile Data Set for Download or QSAR

Found 96 hits with Last Name = 'kim' and Initial = 'yr'   
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
Sialidase


(Clostridium perfringens)
BDBM50311581
PNG
(CHEMBL1086764 | erysubin E)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4c(ccc5OC(C)(C)C=Cc45)[C@]3(O)COc2cc1O
Show InChI InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1
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240n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317430
PNG
(CHEMBL454849 | Erythrabyssin I | cristacarpin | cr...)
Show SMILES COc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1CC=C(C)C
Show InChI InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
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310n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317435
PNG
(CHEMBL1096406 | Erythribyssin O)
Show SMILES CC(C)=CCc1c(O)ccc2c3COc4cc(O)c(C=O)cc4-c3oc12
Show InChI InChI=1S/C21H18O5/c1-11(2)3-4-14-17(23)6-5-13-16-10-25-19-8-18(24)12(9-22)7-15(19)21(16)26-20(13)14/h3,5-9,23-24H,4,10H2,1-2H3
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1.21E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311583
PNG
(Abyssinone II | CHEMBL508534 | phaseolidin | phase...)
Show SMILES CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
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1.78E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311586
PNG
(CHEMBL1088462 | erystagallin A)
Show SMILES COc1ccc2c(O[C@H]3c4cc(CC=C(C)C)c(O)cc4OC[C@@]23O)c1CC=C(C)C
Show InChI InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317436
PNG
(CHEMBL1096407 | calopocarpin)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4cc(O)ccc4[C@@H]3COc2cc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1
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2.09E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317434
PNG
(CHEMBL1097045 | eryvarin D)
Show SMILES COc1ccc2c3COc4cc(O)ccc4-c3oc2c1CC=C(C)C
Show InChI InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3
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2.55E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317431
PNG
(CHEMBL1098413 | demethylmedicarpin)
Show SMILES Oc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1
Show InChI InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1
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3.83E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317437
PNG
(CHEMBL1096408 | Erythribyssin L)
Show SMILES CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc5OC(C)(C)C(O)Cc5cc34)c2ccc1O
Show InChI InChI=1S/C25H28O5/c1-13(2)5-6-16-19(26)8-7-15-18-12-28-21-11-20-14(10-22(27)25(3,4)30-20)9-17(21)24(18)29-23(15)16/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22?,24-/m0/s1
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4.13E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317438
PNG
(Abyssinone I | CHEMBL448350 | phaseollin)
Show SMILES CC1(C)Oc2ccc3[C@@H]4COc5cc(O)ccc5[C@@H]4Oc3c2C=C1
Show InChI InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
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4.84E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317433
PNG
(CHEMBL1098729 | isoneorautenol)
Show SMILES CC1(C)Oc2cc3O[C@@H]4[C@@H](COc5cc(O)ccc45)c3cc2C=C1
Show InChI InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317439
PNG
(CHEMBL1095422 | erysubin D)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4c(ccc5OC(C)(C)C(O)Cc45)[C@@H]3COc2cc1O
Show InChI InChI=1S/C25H28O5/c1-13(2)5-6-14-9-16-21(11-19(14)26)28-12-18-15-7-8-20-17(23(15)29-24(16)18)10-22(27)25(3,4)30-20/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22?,24-/m0/s1
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1.52E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317432
PNG
(CHEMBL1098728 | NEORAUTENOL)
Show SMILES CC1(C)Oc2cc3OC[C@@H]4[C@@H](Oc5cc(O)ccc45)c3cc2C=C1
Show InChI InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
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2.17E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189478
PNG
(7-chloro-4-hydroxy-3-(2'-methoxy-biphenyl-3-yl)-2-...)
Show SMILES COc1ccccc1-c1cccc(c1)-c1c(O)c2cc(C#N)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C23H15ClN2O3/c1-29-20-8-3-2-7-16(20)13-5-4-6-14(9-13)21-22(27)17-10-15(12-25)18(24)11-19(17)26-23(21)28/h2-11H,1H3,(H2,26,27,28)
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189474
PNG
(7-fluoro-4-hydroxy-6-nitro-3-phenylquinolin-2(1H)-...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2cc(F)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H9FN2O4/c16-10-7-11-9(6-12(10)18(21)22)14(19)13(15(20)17-11)8-4-2-1-3-5-8/h1-7H,(H2,17,19,20)
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189485
PNG
(3-biphenyl-3-yl-7-chloro-4-hydroxy-2-oxo-1,2-dihyd...)
Show SMILES Oc1c(-c2cccc(c2)-c2ccccc2)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C22H13ClN2O2/c23-18-11-19-17(10-16(18)12-24)21(26)20(22(27)25-19)15-8-4-7-14(9-15)13-5-2-1-3-6-13/h1-11H,(H2,25,26,27)
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n/an/a 52n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189457
PNG
(7-chloro-3-(4'-fluoro-biphenyl-3-yl)-4-hydroxy-2-o...)
Show SMILES Oc1c(-c2cccc(c2)-c2ccc(F)cc2)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C22H12ClFN2O2/c23-18-10-19-17(9-15(18)11-25)21(27)20(22(28)26-19)14-3-1-2-13(8-14)12-4-6-16(24)7-5-12/h1-10H,(H2,26,27,28)
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n/an/a 54n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189473
PNG
(7-chloro-3-(3',4'-difluoro-biphenyl-3-yl)-4-hydrox...)
Show SMILES Oc1c(-c2cccc(c2)-c2ccc(F)c(F)c2)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C22H11ClF2N2O2/c23-16-9-19-15(7-14(16)10-26)21(28)20(22(29)27-19)13-3-1-2-11(6-13)12-4-5-17(24)18(25)8-12/h1-9H,(H2,27,28,29)
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n/an/a 68n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189472
PNG
(7-chloro-4-hydroxy-6-nitro-3-phenylquinolin-2(1H)-...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H9ClN2O4/c16-10-7-11-9(6-12(10)18(21)22)14(19)13(15(20)17-11)8-4-2-1-3-5-8/h1-7H,(H2,17,19,20)
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n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189486
PNG
(3-(4-(benzyloxy)phenyl)-7-chloro-4-hydroxy-6-nitro...)
Show SMILES Oc1c(-c2ccc(OCc3ccccc3)cc2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C22H15ClN2O5/c23-17-11-18-16(10-19(17)25(28)29)21(26)20(22(27)24-18)14-6-8-15(9-7-14)30-12-13-4-2-1-3-5-13/h1-11H,12H2,(H2,24,26,27)
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n/an/a 86n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189481
PNG
(3-(3-(benzo[b]thiophen-3-yl)phenyl)-7-chloro-4-hyd...)
Show SMILES Oc1c(-c2cccc(c2)-c2csc3ccccc23)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C24H13ClN2O2S/c25-19-10-20-17(9-15(19)11-26)23(28)22(24(29)27-20)14-5-3-4-13(8-14)18-12-30-21-7-2-1-6-16(18)21/h1-10,12H,(H2,27,28,29)
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UniChem
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n/an/a 101n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189484
PNG
(3-biphenyl-4-yl-7-chloro-4-hydroxy-6-nitro-1H-quin...)
Show SMILES Oc1c(-c2ccc(cc2)-c2ccccc2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C21H13ClN2O4/c22-16-11-17-15(10-18(16)24(27)28)20(25)19(21(26)23-17)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H,(H2,23,25,26)
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n/an/a 122n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189480
PNG
(7-chloro-4-hydroxy-3-(3-naphthalen-2-yl-phenyl)-2-...)
Show SMILES Oc1c(-c2cccc(c2)-c2ccc3ccccc3c2)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C26H15ClN2O2/c27-22-13-23-21(12-20(22)14-28)25(30)24(26(31)29-23)19-7-3-6-17(11-19)18-9-8-15-4-1-2-5-16(15)10-18/h1-13H,(H2,29,30,31)
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n/an/a 127n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189470
PNG
(7-chloro-3-(3,5-dichlorophenyl)-4-hydroxy-6-nitroq...)
Show SMILES Oc1c(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H7Cl3N2O4/c16-7-1-6(2-8(17)3-7)13-14(21)9-4-12(20(23)24)10(18)5-11(9)19-15(13)22/h1-5H,(H2,19,21,22)
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n/an/a 134n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189483
PNG
(7-chloro-4-hydroxy-2-oxo-3-phenyl-1,2-dihydroquino...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C16H9ClN2O2/c17-12-7-13-11(6-10(12)8-18)15(20)14(16(21)19-13)9-4-2-1-3-5-9/h1-7H,(H2,19,20,21)
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n/an/a 136n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189475
PNG
(7-chloro-3-(3,5-difluorophenyl)-4-hydroxy-6-nitroq...)
Show SMILES Oc1c(-c2cc(F)cc(F)c2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H7ClF2N2O4/c16-10-5-11-9(4-12(10)20(23)24)14(21)13(15(22)19-11)6-1-7(17)3-8(18)2-6/h1-5H,(H2,19,21,22)
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n/an/a 172n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189482
PNG
(7-chloro-3-(2,4-difluorophenyl)-4-hydroxy-6-nitroq...)
Show SMILES Oc1c(-c2ccc(F)cc2F)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H7ClF2N2O4/c16-9-5-11-8(4-12(9)20(23)24)14(21)13(15(22)19-11)7-2-1-6(17)3-10(7)18/h1-5H,(H2,19,21,22)
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n/an/a 173n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189488
PNG
(7-chloro-4-hydroxy-2-oxo-3-(3-(pyridin-3-yl)phenyl...)
Show SMILES Oc1c(-c2cccc(c2)-c2cccnc2)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C21H12ClN3O2/c22-17-9-18-16(8-15(17)10-23)20(26)19(21(27)25-18)13-4-1-3-12(7-13)14-5-2-6-24-11-14/h1-9,11H,(H2,25,26,27)
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n/an/a 194n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189472
PNG
(7-chloro-4-hydroxy-6-nitro-3-phenylquinolin-2(1H)-...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H9ClN2O4/c16-10-7-11-9(6-12(10)18(21)22)14(19)13(15(20)17-11)8-4-2-1-3-5-8/h1-7H,(H2,17,19,20)
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n/an/a 207n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Sialidase


(Vibrio cholerae)
BDBM50317435
PNG
(CHEMBL1096406 | Erythribyssin O)
Show SMILES CC(C)=CCc1c(O)ccc2c3COc4cc(O)c(C=O)cc4-c3oc12
Show InChI InChI=1S/C21H18O5/c1-11(2)3-4-14-17(23)6-5-13-16-10-25-19-8-18(24)12(9-22)7-15(19)21(16)26-20(13)14/h3,5-9,23-24H,4,10H2,1-2H3
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n/an/a 350n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189459
PNG
(8-chloro-4-hydroxy-2-oxo-3-phenyl-1,2-dihydroquino...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2c(Cl)cc(cc12)C#N
Show InChI InChI=1S/C16H9ClN2O2/c17-12-7-9(8-18)6-11-14(12)19-16(21)13(15(11)20)10-4-2-1-3-5-10/h1-7H,(H2,19,20,21)
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n/an/a 402n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189460
PNG
(7-chloro-3-(2,4-dichlorophenyl)-4-hydroxy-6-nitroq...)
Show SMILES Oc1c(-c2ccc(Cl)cc2Cl)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H7Cl3N2O4/c16-6-1-2-7(9(17)3-6)13-14(21)8-4-12(20(23)24)10(18)5-11(8)19-15(13)22/h1-5H,(H2,19,21,22)
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n/an/a 443n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189455
PNG
(4-hydroxy-6-nitro-3-phenylquinolin-2(1H)-one | CHE...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H10N2O4/c18-14-11-8-10(17(20)21)6-7-12(11)16-15(19)13(14)9-4-2-1-3-5-9/h1-8H,(H2,16,18,19)
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n/an/a 550n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189466
PNG
(7-chloro-4-hydroxy-6-nitro-3-(thiophen-2-yl)quinol...)
Show SMILES Oc1c(-c2cccs2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C13H7ClN2O4S/c14-7-5-8-6(4-9(7)16(19)20)12(17)11(13(18)15-8)10-2-1-3-21-10/h1-5H,(H2,15,17,18)
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n/an/a 700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189456
PNG
(7-chloro-3-(3',5'-difluoro-biphenyl-3-yl)-4-hydrox...)
Show SMILES Oc1c(-c2cccc(c2)-c2cc(F)cc(F)c2)c(=O)[nH]c2cc(Cl)c(cc12)C#N
Show InChI InChI=1S/C22H11ClF2N2O2/c23-18-9-19-17(7-14(18)10-26)21(28)20(22(29)27-19)12-3-1-2-11(4-12)13-5-15(24)8-16(25)6-13/h1-9H,(H2,27,28,29)
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n/an/a 728n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189463
PNG
(7-chloro-4-hydroxy-3-(3-(1-methyl-1H-pyrazol-4-yl)...)
Show SMILES Cn1cc(cn1)-c1cccc(c1)-c1c(O)c2cc(C#N)c(Cl)cc2[nH]c1=O
Show InChI InChI=1S/C20H13ClN4O2/c1-25-10-14(9-23-25)11-3-2-4-12(5-11)18-19(26)15-6-13(8-22)16(21)7-17(15)24-20(18)27/h2-7,9-10H,1H3,(H2,24,26,27)
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n/an/a 734n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189491
PNG
(4-hydroxy-2-oxo-3-phenyl-1,2-dihydroquinoline-6-ca...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2ccc(cc12)C#N
Show InChI InChI=1S/C16H10N2O2/c17-9-10-6-7-13-12(8-10)15(19)14(16(20)18-13)11-4-2-1-3-5-11/h1-8H,(H2,18,19,20)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311581
PNG
(CHEMBL1086764 | erysubin E)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4c(ccc5OC(C)(C)C=Cc45)[C@]3(O)COc2cc1O
Show InChI InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317435
PNG
(CHEMBL1096406 | Erythribyssin O)
Show SMILES CC(C)=CCc1c(O)ccc2c3COc4cc(O)c(C=O)cc4-c3oc12
Show InChI InChI=1S/C21H18O5/c1-11(2)3-4-14-17(23)6-5-13-16-10-25-19-8-18(24)12(9-22)7-15(19)21(16)26-20(13)14/h3,5-9,23-24H,4,10H2,1-2H3
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n/an/a 1.32E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))
BDBM50189455
PNG
(4-hydroxy-6-nitro-3-phenylquinolin-2(1H)-one | CHE...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H10N2O4/c18-14-11-8-10(17(20)21)6-7-12(11)16-15(19)13(14)9-4-2-1-3-5-9/h1-8H,(H2,16,18,19)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317436
PNG
(CHEMBL1096407 | calopocarpin)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4cc(O)ccc4[C@@H]3COc2cc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1
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n/an/a 1.57E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311583
PNG
(Abyssinone II | CHEMBL508534 | phaseolidin | phase...)
Show SMILES CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
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n/an/a 2.01E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311586
PNG
(CHEMBL1088462 | erystagallin A)
Show SMILES COc1ccc2c(O[C@H]3c4cc(CC=C(C)C)c(O)cc4OC[C@@]23O)c1CC=C(C)C
Show InChI InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1
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n/an/a 2.04E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317434
PNG
(CHEMBL1097045 | eryvarin D)
Show SMILES COc1ccc2c3COc4cc(O)ccc4-c3oc2c1CC=C(C)C
Show InChI InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3
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n/an/a 2.09E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317430
PNG
(CHEMBL454849 | Erythrabyssin I | cristacarpin | cr...)
Show SMILES COc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1CC=C(C)C
Show InChI InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
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n/an/a 2.28E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189458
PNG
(7-chloro-4-hydroxy-6-nitro-3-(1H-tetrazol-5-yl)qui...)
Show SMILES Oc1c(-c2nnn[nH]2)c(=O)[nH]c2cc(Cl)c(cc12)[N+]([O-])=O
Show InChI InChI=1S/C10H5ClN6O4/c11-4-2-5-3(1-6(4)17(20)21)8(18)7(10(19)12-5)9-13-15-16-14-9/h1-2H,(H2,12,18,19)(H,13,14,15,16)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317437
PNG
(CHEMBL1096408 | Erythribyssin L)
Show SMILES CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc5OC(C)(C)C(O)Cc5cc34)c2ccc1O
Show InChI InChI=1S/C25H28O5/c1-13(2)5-6-16-19(26)8-7-15-18-12-28-21-11-20-14(10-22(27)25(3,4)30-20)9-17(21)24(18)29-23(15)16/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22?,24-/m0/s1
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n/an/a 2.79E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189477
PNG
(4-hydroxy-8-nitro-3-phenylquinolin-2(1H)-one | CHE...)
Show SMILES Oc1c(-c2ccccc2)c(=O)[nH]c2c(cccc12)[N+]([O-])=O
Show InChI InChI=1S/C15H10N2O4/c18-14-10-7-4-8-11(17(20)21)13(10)16-15(19)12(14)9-5-2-1-3-6-9/h1-8H,(H2,16,18,19)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
Sialidase


(Vibrio cholerae)
BDBM50317434
PNG
(CHEMBL1097045 | eryvarin D)
Show SMILES COc1ccc2c3COc4cc(O)ccc4-c3oc2c1CC=C(C)C
Show InChI InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Fatty acid synthase


(Rattus norvegicus)
BDBM50189492
PNG
(7-chloro-4-hydroxy-3-(3-methylisoxazol-5-yl)-6-nit...)
Show SMILES Cc1cc(on1)-c1c(O)c2cc(c(Cl)cc2[nH]c1=O)[N+]([O-])=O
Show InChI InChI=1S/C13H8ClN3O5/c1-5-2-10(22-16-5)11-12(18)6-3-9(17(20)21)7(14)4-8(6)15-13(11)19/h2-4H,1H3,(H2,15,18,19)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat FAS


Bioorg Med Chem Lett 16: 4620-3 (2006)


Article DOI: 10.1016/j.bmcl.2006.06.014
BindingDB Entry DOI: 10.7270/Q2FX7927
More data for this
Ligand-Target Pair
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