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Compile Data Set for Download or QSAR

Found 401 hits with Last Name = 'yi' and Initial = 'f'   
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
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50292847
PNG
(4-[4-(4-Trifluoromethylphenyl)phenyl)]butyldiphosp...)
Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)P([O-])([O-])=O
Show InChI InChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4
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0.5n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50292846
PNG
(4-(4-Biphenyl)butyldiphosphonic Acid Tetrapotassiu...)
Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)/p-4
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1n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50292848
PNG
(1-Phosphono-4-[3-(4-fluorophenoxy)phenyl]butylsulf...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccc(F)cc2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H18FO7PS/c17-13-7-9-14(10-8-13)24-15-5-1-3-12(11-15)4-2-6-16(25(18,19)20)26(21,22)23/h1,3,5,7-11,16H,2,4,6H2,(H2,18,19,20)(H,21,22,23)/p-3
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5n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50049222
PNG
(1-Phosphono-4-[3-(4-propylphenoxy)phenyl]butylsulf...)
Show SMILES CCCc1ccc(Oc2cccc(CCCC(P([O-])([O-])=O)S([O-])(=O)=O)c2)cc1
Show InChI InChI=1S/C19H25O7PS/c1-2-5-15-10-12-17(13-11-15)26-18-8-3-6-16(14-18)7-4-9-19(27(20,21)22)28(23,24)25/h3,6,8,10-14,19H,2,4-5,7,9H2,1H3,(H2,20,21,22)(H,23,24,25)/p-3
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5n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25297
PNG
(1-(2-hydrogen phosphonato-2-hydroxy-2-phosphonoeth...)
Show SMILES OC(C[n+]1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)
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10n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25266
PNG
(BPH-628 | bisphosphonate, 21 | {1-hydroxy-2-[3-(4-...)
Show SMILES OC(Cc1cccc(c1)-c1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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20n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25266
PNG
(BPH-628 | bisphosphonate, 21 | {1-hydroxy-2-[3-(4-...)
Show SMILES OC(Cc1cccc(c1)-c1ccc(cc1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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30n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25279
PNG
(BPH-608 | bisphosphonate, 31 | {1-hydroxy-2-[3-(3-...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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30n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25289
PNG
(bisphosphonate, 38 | {1-hydroxy-2-[3-(3-phenylphen...)
Show SMILES OC(COc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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60n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25279
PNG
(BPH-608 | bisphosphonate, 31 | {1-hydroxy-2-[3-(3-...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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60n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25284
PNG
((1-hydroxy-2-{3-[3-(naphthalene-2-sulfonamido)phen...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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70n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25284
PNG
((1-hydroxy-2-{3-[3-(naphthalene-2-sulfonamido)phen...)
Show SMILES OC(Cc1cccc(c1)-c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C24H23NO9P2S/c26-24(35(27,28)29,36(30,31)32)16-17-5-3-8-19(13-17)20-9-4-10-22(14-20)25-37(33,34)23-12-11-18-6-1-2-7-21(18)15-23/h1-15,25-26H,16H2,(H2,27,28,29)(H2,30,31,32)
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80n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25289
PNG
(bisphosphonate, 38 | {1-hydroxy-2-[3-(3-phenylphen...)
Show SMILES OC(COc1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
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110n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25288
PNG
(BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...)
Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
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110n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25288
PNG
(BPH-629 | [1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{...)
Show SMILES OC(Cc1cccc(c1)-c1cccc2c1oc1ccccc21)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
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110n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM25308
PNG
((1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosph...)
Show SMILES OC(Cc1cnc2ccccn12)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
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130n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25297
PNG
(1-(2-hydrogen phosphonato-2-hydroxy-2-phosphonoeth...)
Show SMILES OC(C[n+]1cccc(c1)-c1cccc(c1)-c1ccccc1)(P(O)(O)=O)P(O)([O-])=O
Show InChI InChI=1S/C19H19NO7P2/c21-19(28(22,23)24,29(25,26)27)14-20-11-5-10-18(13-20)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H3-,22,23,24,25,26,27)
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230n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl diphosphate synthase (GGPPS)


(Saccharomyces cerevisiae (Yeast))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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260n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to Saccharomyces cerevisiae GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25308
PNG
((1-hydroxy-2-{imidazo[1,2-a]pyridin-3-yl}-1-phosph...)
Show SMILES OC(Cc1cnc2ccccn12)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
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1.80E+3n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM12578
PNG
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)
Show SMILES OC(Cn1ccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
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2.70E+3n/an/an/an/an/an/an/an/a



Institute of Biological Chemistry

Curated by ChEMBL


Assay Description
Binding affinity to human GGPPS


Proc Natl Acad Sci USA 104: 10022-7 (2007)


Article DOI: 10.1073/pnas.0702254104
BindingDB Entry DOI: 10.7270/Q2MW2J2F
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292846
PNG
(4-(4-Biphenyl)butyldiphosphonic Acid Tetrapotassiu...)
Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)P([O-])([O-])=O
Show InChI InChI=1S/C16H20O6P2/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22)/p-4
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n/an/a 1n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292852
PNG
(1-Phosphono-4-[3-(benzofuran-5-yloxy)phenyl]butyls...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccc3occc3c2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C18H19O8PS/c19-27(20,21)18(28(22,23)24)6-2-4-13-3-1-5-15(11-13)26-16-7-8-17-14(12-16)9-10-25-17/h1,3,5,7-12,18H,2,4,6H2,(H2,19,20,21)(H,22,23,24)/p-3
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n/an/a 2n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Mer


(Homo sapiens (Human))
BDBM50384576
PNG
(CHEMBL2036808)
Show SMILES CCCCNc1ncc2c(nn(C[C@H]3CC[C@H](N)CC3)c2n1)-c1ccc(F)cc1 |r,wU:13.12,wD:16.16,(54.06,-16.98,;54.06,-18.52,;55.39,-19.29,;55.39,-20.83,;56.72,-21.6,;58.06,-20.83,;58.06,-19.29,;59.39,-18.52,;60.72,-19.28,;62.2,-18.8,;63.11,-20.06,;62.2,-21.31,;62.67,-22.78,;61.64,-23.92,;62.12,-25.38,;61.08,-26.52,;59.58,-26.2,;58.54,-27.34,;59.11,-24.73,;60.14,-23.59,;60.72,-20.83,;59.39,-21.6,;62.67,-17.34,;64.18,-17.02,;64.66,-15.56,;63.63,-14.41,;64.1,-12.95,;62.11,-14.74,;61.64,-16.2,)|
Show InChI InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-
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n/an/a 2.90n/an/an/an/an/an/a



Centre Universitaire

Curated by ChEMBL


Assay Description
Inhibition of MER (unknown origin)


Eur J Med Chem 61: 2-25 (2013)


Article DOI: 10.1016/j.ejmech.2012.06.005
BindingDB Entry DOI: 10.7270/Q2V40WJP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Squalene synthetase


(Homo sapiens (Human))
BDBM50292847
PNG
(4-[4-(4-Trifluoromethylphenyl)phenyl)]butyldiphosp...)
Show SMILES [O-]P([O-])(=O)C(CCCc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)P([O-])([O-])=O
Show InChI InChI=1S/C17H19F3O6P2/c18-17(19,20)15-10-8-14(9-11-15)13-6-4-12(5-7-13)2-1-3-16(27(21,22)23)28(24,25)26/h4-11,16H,1-3H2,(H2,21,22,23)(H2,24,25,26)/p-4
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n/an/a 3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50049215
PNG
(1-Phosphono-4-[3-(2-benzylphenoxy)phenyl]butylsulf...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C23H25O7PS/c24-31(25,26)23(32(27,28)29)15-7-11-19-10-6-13-21(17-19)30-22-14-5-4-12-20(22)16-18-8-2-1-3-9-18/h1-6,8-10,12-14,17,23H,7,11,15-16H2,(H2,24,25,26)(H,27,28,29)/p-3
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n/an/a 3n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292849
PNG
(1-Phosphono-4-[3-(4-fluorophenoxy)-6-fluoro-phenyl...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cc(Oc2ccc(F)cc2)ccc1F)S([O-])(=O)=O
Show InChI InChI=1S/C16H17F2O7PS/c17-12-4-6-13(7-5-12)25-14-8-9-15(18)11(10-14)2-1-3-16(26(19,20)21)27(22,23)24/h4-10,16H,1-3H2,(H2,19,20,21)(H,22,23,24)/p-3
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n/an/a 4n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292863
PNG
(1-Phosphono-4-[3-(2-fluorophenoxy)phenyl]butylsulf...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccccc2F)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H18FO7PS/c17-14-8-1-2-9-15(14)24-13-7-3-5-12(11-13)6-4-10-16(25(18,19)20)26(21,22)23/h1-3,5,7-9,11,16H,4,6,10H2,(H2,18,19,20)(H,21,22,23)/p-3
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n/an/a 5n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320295
PNG
((S)-1-(2-((2beta,3aR,5S,6aS)-5-methoxyoctahydropen...)
Show SMILES CO[C@@H]1C[C@@H]2C[C@@H](C[C@@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C16H25N3O2/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17/h11-15,18H,2-8,10H2,1H3/t11-,12+,13-,14-,15+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 by chemical luminescent assay


Bioorg Med Chem Lett 20: 3521-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.138
BindingDB Entry DOI: 10.7270/Q2JH3MBT
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50072672
PNG
(CHEMBL3410056)
Show SMILES COCCN(C(=O)Nc1ccc(cc1F)-c1ncnc2[nH]c(C)c(C)c12)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H23ClFN5O2/c1-14-15(2)29-23-21(14)22(27-13-28-23)16-4-9-20(19(26)12-16)30-24(32)31(10-11-33-3)18-7-5-17(25)6-8-18/h4-9,12-13H,10-11H2,1-3H3,(H,30,32)(H,27,28,29)
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n/an/a 8n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292864
PNG
(1-Phosphono-4-[3-(3-fluorophenoxy)phenyl]butylsulf...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2cccc(F)c2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H18FO7PS/c17-13-6-3-8-15(11-13)24-14-7-1-4-12(10-14)5-2-9-16(25(18,19)20)26(21,22)23/h1,3-4,6-8,10-11,16H,2,5,9H2,(H2,18,19,20)(H,21,22,23)/p-3
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n/an/a 8n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3565-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.120
BindingDB Entry DOI: 10.7270/Q2P55NQQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320285
PNG
((3aR,5beta,6aS)-5-(2-((S)-2-cyanopyrrolidin-1-yl)-...)
Show SMILES CN(C)C(=O)N1C[C@@H]2C[C@@H](C[C@@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C17H27N5O2/c1-20(2)17(24)21-10-12-6-14(7-13(12)11-21)19-9-16(23)22-5-3-4-15(22)8-18/h12-15,19H,3-7,9-11H2,1-2H3/t12-,13+,14-,15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3565-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.120
BindingDB Entry DOI: 10.7270/Q2P55NQQ
More data for this
Ligand-Target Pair
Legumain


(Homo sapiens (Human))
BDBM228617
PNG
(US9345789, LI-0)
Show SMILES CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)c1c(C)cccc1C |r|
Show InChI InChI=1/C21H26N2O7/c1-12-6-4-7-13(2)19(12)21(29)30-11-17(25)15(10-18(26)27)22-20(28)16-8-5-9-23(16)14(3)24/h4,6-7,15-16H,5,8-11H2,1-3H3,(H,22,28)(H,26,27)/t15-,16-/s2
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n/an/a 11.5n/an/an/an/a5.8n/a



The Board of Trustees of the Leland Stanford Junior University

US Patent


Assay Description
Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihyd...


US Patent US9345789 (2016)


BindingDB Entry DOI: 10.7270/Q2610Z63
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320301
PNG
((S)-1-(2-((2beta,3aR,5S,6aS)-5-hydroxyoctahydropen...)
Show SMILES O[C@H]1C[C@H]2C[C@H](C[C@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H23N3O2/c16-8-13-2-1-3-18(13)15(20)9-17-12-4-10-6-14(19)7-11(10)5-12/h10-14,17,19H,1-7,9H2/t10-,11+,12-,13-,14+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 by chemical luminescent assay


Bioorg Med Chem Lett 20: 3521-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.138
BindingDB Entry DOI: 10.7270/Q2JH3MBT
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320294
PNG
((3aR,5beta,6aS)-5-(2-((S)-2-cyanopyrrolidin-1-yl)-...)
Show SMILES CN(C)C(=O)N1C[C@H]2C[C@@](C)(C[C@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H29N5O2/c1-18(20-10-16(24)23-6-4-5-15(23)9-19)7-13-11-22(12-14(13)8-18)17(25)21(2)3/h13-15,20H,4-8,10-12H2,1-3H3/t13-,14+,15-,18+/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3565-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.120
BindingDB Entry DOI: 10.7270/Q2P55NQQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320293
PNG
((3aR,5alpha,6aS)-5-(2-((S)-2-cyanopyrrolidin-1-yl)...)
Show SMILES CN(C)C(=O)N1C[C@H]2C[C@](C)(C[C@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C18H29N5O2/c1-18(20-10-16(24)23-6-4-5-15(23)9-19)7-13-11-22(12-14(13)8-18)17(25)21(2)3/h13-15,20H,4-8,10-12H2,1-3H3/t13-,14+,15-,18-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3565-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.120
BindingDB Entry DOI: 10.7270/Q2P55NQQ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292853
PNG
(1-Phosphono-4-[3-(3,4-dichlorophenoxy)phenyl]butyl...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H17Cl2O7PS/c17-14-8-7-13(10-15(14)18)25-12-5-1-3-11(9-12)4-2-6-16(26(19,20)21)27(22,23)24/h1,3,5,7-10,16H,2,4,6H2,(H2,19,20,21)(H,22,23,24)/p-3
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n/an/a 14n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320291
PNG
((S)-1-(2-((3aR,5beta,6aS)-2-(2-hydroxyacetyl)octah...)
Show SMILES OCC(=O)N1C[C@@H]2C[C@@H](C[C@@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C16H24N4O3/c17-6-14-2-1-3-20(14)15(22)7-18-13-4-11-8-19(16(23)10-21)9-12(11)5-13/h11-14,18,21H,1-5,7-10H2/t11-,12+,13-,14-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3565-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.120
BindingDB Entry DOI: 10.7270/Q2P55NQQ
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292848
PNG
(1-Phosphono-4-[3-(4-fluorophenoxy)phenyl]butylsulf...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccc(F)cc2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H18FO7PS/c17-13-7-9-14(10-8-13)24-15-5-1-3-12(11-15)4-2-6-16(25(18,19)20)26(21,22)23/h1,3,5,7-11,16H,2,4,6H2,(H2,18,19,20)(H,21,22,23)/p-3
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n/an/a 17n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50072662
PNG
(CHEMBL3407526)
Show SMILES CC(C)NC(=O)c1cccc(NC(=O)Nc2ccc(cc2F)-c2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C24H23FN6O2/c1-13(2)29-23(32)16-5-4-6-17(9-16)30-24(33)31-19-8-7-15(10-18(19)25)21-20-14(3)11-26-22(20)28-12-27-21/h4-13H,1-3H3,(H,29,32)(H,26,27,28)(H2,30,31,33)
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n/an/a 18n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50072671
PNG
(CHEMBL3410055)
Show SMILES CN(C)CCN(C(=O)Nc1ccc(cc1F)-c1ncnc2[nH]c(C)c(C)c12)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H26ClFN6O/c1-15-16(2)30-24-22(15)23(28-14-29-24)17-5-10-21(20(27)13-17)31-25(34)33(12-11-32(3)4)19-8-6-18(26)7-9-19/h5-10,13-14H,11-12H2,1-4H3,(H,31,34)(H,28,29,30)
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n/an/a 19n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50072728
PNG
(CHEMBL3410052)
Show SMILES CN(C)CCN(C(=O)Nc1ccc(cc1)-c1ncnc2[nH]cc(C)c12)c1ccc(Cl)cc1
Show InChI InChI=1S/C24H25ClN6O/c1-16-14-26-23-21(16)22(27-15-28-23)17-4-8-19(9-5-17)29-24(32)31(13-12-30(2)3)20-10-6-18(25)7-11-20/h4-11,14-15H,12-13H2,1-3H3,(H,29,32)(H,26,27,28)
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n/an/a 20n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292850
PNG
(1-Phosphono-4-[3-(3,5-dichlorophenoxy)phenyl]butyl...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2cc(Cl)cc(Cl)c2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H17Cl2O7PS/c17-12-8-13(18)10-15(9-12)25-14-5-1-3-11(7-14)4-2-6-16(26(19,20)21)27(22,23)24/h1,3,5,7-10,16H,2,4,6H2,(H2,19,20,21)(H,22,23,24)/p-3
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n/an/a 20n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50292860
PNG
(1-Phosphono-4-[3-(4-chlorophenoxy)phenyl]butylsulf...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccc(Cl)cc2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H18ClO7PS/c17-13-7-9-14(10-8-13)24-15-5-1-3-12(11-15)4-2-6-16(25(18,19)20)26(21,22)23/h1,3,5,7-11,16H,2,4,6H2,(H2,18,19,20)(H,21,22,23)/p-3
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n/an/a 20n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50072730
PNG
(CHEMBL3410050)
Show SMILES Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)cc3)c12
Show InChI InChI=1S/C22H21ClN6O/c1-14-12-25-21-19(14)20(26-13-27-21)15-2-6-17(7-3-15)28-22(30)29(11-10-24)18-8-4-16(23)5-9-18/h2-9,12-13H,10-11,24H2,1H3,(H,28,30)(H,25,26,27)
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n/an/a 21n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50072727
PNG
(CHEMBL3410054)
Show SMILES Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCN)c4ccc(Cl)cc4)c(F)c3)c2c1C
Show InChI InChI=1S/C23H22ClFN6O/c1-13-14(2)29-22-20(13)21(27-12-28-22)15-3-8-19(18(25)11-15)30-23(32)31(10-9-26)17-6-4-16(24)5-7-17/h3-8,11-12H,9-10,26H2,1-2H3,(H,30,32)(H,27,28,29)
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n/an/a 21n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
LIM domain kinase 1


(Homo sapiens (Human))
BDBM50072670
PNG
(CHEMBL3410053)
Show SMILES Cc1[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccc(Cl)cc4)c(F)c3)c2c1C
Show InChI InChI=1S/C23H21ClFN5O2/c1-13-14(2)28-22-20(13)21(26-12-27-22)15-3-8-19(18(25)11-15)29-23(32)30(9-10-31)17-6-4-16(24)5-7-17/h3-8,11-12,31H,9-10H2,1-2H3,(H,29,32)(H,26,27,28)
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n/an/a 21n/an/an/an/an/an/a



Translational Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Limk1 using cofilin substrate, ATP and [gamma33P]ATP


J Med Chem 58: 1846-61 (2015)


Article DOI: 10.1021/jm501680m
BindingDB Entry DOI: 10.7270/Q2K64KRC
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50049236
PNG
((+/-)-1-Phosphono-4-(3-phenoxyphenyl)butylsulfonic...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccccc2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/p-3
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n/an/a 23n/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite ...


J Med Chem 52: 976-88 (2009)


Article DOI: 10.1021/jm801023u
BindingDB Entry DOI: 10.7270/Q2VM4C87
More data for this
Ligand-Target Pair
Dipeptidyl peptidase VIII


(Homo sapiens (Human))
BDBM50320300
PNG
((S)-1-(2-((2alpha,3aR,5S,6aS)-5-methoxyoctahydrope...)
Show SMILES CO[C@@H]1C[C@@H]2C[C@H](C[C@@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C16H25N3O2/c1-21-15-7-11-5-13(6-12(11)8-15)18-10-16(20)19-4-2-3-14(19)9-17/h11-15,18H,2-8,10H2,1H3/t11-,12+,13+,14-,15+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP8 by chemical luminescent assay


Bioorg Med Chem Lett 20: 3521-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.138
BindingDB Entry DOI: 10.7270/Q2JH3MBT
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50320290
PNG
((3aR,5beta,6aS)-methyl 5-(2-((S)-2-cyanopyrrolidin...)
Show SMILES COC(=O)N1C[C@@H]2C[C@@H](C[C@@H]2C1)NCC(=O)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C16H24N4O3/c1-23-16(22)19-9-11-5-13(6-12(11)10-19)18-8-15(21)20-4-2-3-14(20)7-17/h11-14,18H,2-6,8-10H2,1H3/t11-,12+,13-,14-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceuticals Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 20: 3565-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.120
BindingDB Entry DOI: 10.7270/Q2P55NQQ
More data for this
Ligand-Target Pair
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