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Compile Data Set for Download or QSAR

Found 246 hits with Last Name = 'no' and Initial = 'jh'   
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)
BDBM50268509
PNG
(CHEMBL495623 | N-[3-(3-(3,4-Dichlorophenoxy)phenyl...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C17H18Cl2NO5P/c18-15-7-6-14(10-16(15)19)25-13-5-1-3-12(9-13)4-2-8-20-17(21)11-26(22,23)24/h1,3,5-7,9-10H,2,4,8,11H2,(H,20,21)(H2,22,23,24)/p-2
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30n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268510
PNG
(CHEMBL495624 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H20NO5P/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22)/p-2
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40n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM50487150
PNG
(BUT-3-YNYL DIPHOSPHATE)
Show SMILES OP(O)(=O)OP(O)(=O)OCCC#C
Show InChI InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
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60n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate


J Am Chem Soc 132: 6719-27 (2010)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2474DQ5
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268511
PNG
(CHEMBL497634 | N-[3-(3-(4-Chlorophenoxy)phenyl)pro...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C17H19ClNO5P/c18-14-6-8-15(9-7-14)24-16-5-1-3-13(11-16)4-2-10-19-17(20)12-25(21,22)23/h1,3,5-9,11H,2,4,10,12H2,(H,19,20)(H2,21,22,23)/p-2
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70n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268512
PNG
(3-(3-Phenoxyphenyl)propylphosphinylmethylphosphoni...)
Show SMILES [O-]P([O-])(=O)CP([O-])(=O)CCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H22O6P2/c18-24(19,14-25(20,21)22)12-5-4-7-15-8-6-11-17(13-15)23-16-9-2-1-3-10-16/h1-3,6,8-11,13H,4-5,7,12,14H2,(H,18,19)(H2,20,21,22)/p-3
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220n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268627
PNG
(CHEMBL496801 | N-Hydroxy-2-phosphono-5-(3-phenoxyp...)
Show SMILES ONC(=O)C(CCCc1cccc(Oc2ccccc2)c1)P([O-])([O-])=O
Show InChI InChI=1S/C17H20NO6P/c19-17(18-20)16(25(21,22)23)11-5-7-13-6-4-10-15(12-13)24-14-8-2-1-3-9-14/h1-4,6,8-10,12,16,20H,5,7,11H2,(H,18,19)(H2,21,22,23)/p-2
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300n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268563
PNG
(CHEMBL497617 | N-Hydroxy-N-[3-(3-phenoxyphenyl)pro...)
Show SMILES ON(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H20NO6P/c19-17(13-25(21,22)23)18(20)11-5-7-14-6-4-10-16(12-14)24-15-8-2-1-3-9-15/h1-4,6,8-10,12,20H,5,7,11,13H2,(H2,21,22,23)/p-2
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320n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268562
PNG
(CHEMBL497616 | N-Hydroxy-N-[3-(3-(3,4-dichlorophen...)
Show SMILES ON(CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H18Cl2NO6P/c18-15-7-6-14(10-16(15)19)26-13-5-1-3-12(9-13)4-2-8-20(22)17(21)11-27(23,24)25/h1,3,5-7,9-10,22H,2,4,8,11H2,(H2,23,24,25)/p-2
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320n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Pseudomonas aeruginosa)
BDBM228817
PNG
(IspH inhibitor, 8)
Show SMILES CCN1CCN2C(C1)C1(Cc3cc(N)ccc23)C(=O)NC(=O)NC1=O
Show InChI InChI=1S/C17H21N5O3/c1-2-21-5-6-22-12-4-3-11(18)7-10(12)8-17(13(22)9-21)14(23)19-16(25)20-15(17)24/h3-4,7,13H,2,5-6,8-9,18H2,1H3,(H2,19,20,23,24,25)
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500n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268625
PNG
(CHEMBL447414 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES CC(C)(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P([O-])([O-])=O
Show InChI InChI=1S/C19H24NO5P/c1-19(2,26(22,23)24)18(21)20-13-7-9-15-8-6-12-17(14-15)25-16-10-4-3-5-11-16/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,20,21)(H2,22,23,24)/p-2
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520n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268510
PNG
(CHEMBL495624 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H20NO5P/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H2,20,21,22)/p-2
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530n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM228818
PNG
(8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...)
Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O
Show InChI InChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
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700n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268509
PNG
(CHEMBL495623 | N-[3-(3-(3,4-Dichlorophenoxy)phenyl...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1
Show InChI InChI=1S/C17H18Cl2NO5P/c18-15-7-6-14(10-16(15)19)25-13-5-1-3-12(9-13)4-2-8-20-17(21)11-26(22,23)24/h1,3,5-7,9-10H,2,4,8,11H2,(H,20,21)(H2,22,23,24)/p-2
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740n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268564
PNG
(CHEMBL497815 | N-[3-(4-Biphenyl)propyl]phosphonoac...)
Show SMILES OP(O)(=O)CC(=O)NCCCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C17H20NO4P/c19-17(13-23(20,21)22)18-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2,(H,18,19)(H2,20,21,22)
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810n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268565
PNG
(CHEMBL497410 | N-[3-(3-Phenoxyphenyl)propyl]sulfoa...)
Show SMILES OS(=O)(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H19NO5S/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H,20,21,22)
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810n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268566
PNG
(CHEMBL497618 | N-Methyl-N-[3-(3-phenoxyphenyl)prop...)
Show SMILES CN(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C18H22NO5P/c1-19(18(20)14-25(21,22)23)12-6-8-15-7-5-11-17(13-15)24-16-9-3-2-4-10-16/h2-5,7,9-11,13H,6,8,12,14H2,1H3,(H2,21,22,23)/p-2
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910n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268625
PNG
(CHEMBL447414 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES CC(C)(C(=O)NCCCc1cccc(Oc2ccccc2)c1)P([O-])([O-])=O
Show InChI InChI=1S/C19H24NO5P/c1-19(2,26(22,23)24)18(21)20-13-7-9-15-8-6-12-17(14-15)25-16-10-4-3-5-11-16/h3-6,8,10-12,14H,7,9,13H2,1-2H3,(H,20,21)(H2,22,23,24)/p-2
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960n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268566
PNG
(CHEMBL497618 | N-Methyl-N-[3-(3-phenoxyphenyl)prop...)
Show SMILES CN(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C18H22NO5P/c1-19(18(20)14-25(21,22)23)12-6-8-15-7-5-11-17(13-15)24-16-9-3-2-4-10-16/h2-5,7,9-11,13H,6,8,12,14H2,1H3,(H2,21,22,23)/p-2
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1.00E+3n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268511
PNG
(CHEMBL497634 | N-[3-(3-(4-Chlorophenoxy)phenyl)pro...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCc1cccc(Oc2ccc(Cl)cc2)c1
Show InChI InChI=1S/C17H19ClNO5P/c18-14-6-8-15(9-7-14)24-16-5-1-3-13(11-16)4-2-10-19-17(20)12-25(21,22)23/h1,3,5-9,11H,2,4,10,12H2,(H,19,20)(H2,21,22,23)/p-2
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1.10E+3n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Aquifex aeolicus)
BDBM50487149
PNG
(PYRIDIN-3-YL-ETHYL-DIPHOSPHATE)
Show SMILES OP(O)(=O)OP(O)(=O)OCCc1cccnc1
Show InChI InChI=1S/C7H11NO7P2/c9-16(10,11)15-17(12,13)14-5-3-7-2-1-4-8-6-7/h1-2,4,6H,3,5H2,(H,12,13)(H2,9,10,11)
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1.20E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Aquifex aeolicus IspH expressed in Escherichia coli BL21 (DE3) using HMBPP substrate


J Am Chem Soc 132: 6719-27 (2010)


Article DOI: null
BindingDB Entry DOI: 10.7270/Q2474DQ5
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268626
PNG
(CHEMBL524084 | N-[2-(3-Phenoxyphenyl)ethyl]phospho...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H18NO5P/c18-16(12-23(19,20)21)17-10-9-13-5-4-8-15(11-13)22-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,17,18)(H2,19,20,21)/p-2
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1.50E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268562
PNG
(CHEMBL497616 | N-Hydroxy-N-[3-(3-(3,4-dichlorophen...)
Show SMILES ON(CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H18Cl2NO6P/c18-15-7-6-14(10-16(15)19)26-13-5-1-3-12(9-13)4-2-8-20(22)17(21)11-27(23,24)25/h1,3,5-7,9-10,22H,2,4,8,11H2,(H2,23,24,25)/p-2
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1.60E+3n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH)


(Escherichia coli (Enterobacteria))
BDBM228818
PNG
(8-Amino-3-benzyl-2,3,4,4 a-tetrahydro-1,2'H,6H...)
Show SMILES Nc1ccc2N3CCN(Cc4ccccc4)CC3C3(Cc2c1)C(=O)NC(=O)NC3=O
Show InChI InChI=1S/C22H23N5O3/c23-16-6-7-17-15(10-16)11-22(19(28)24-21(30)25-20(22)29)18-13-26(8-9-27(17)18)12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13,23H2,(H2,24,25,28,29,30)
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3.00E+3n/an/an/an/an/an/an/an/a



University of Illinois



Assay Description
In order to find new inhibitors, we carried out in silico screening of AaIspH and EcIspH using ZINC and National Cancer Institute (NCI) libraries and...


Chembiochem 18: 914-920 (2017)


Article DOI: 10.1002/cbic.201700052
BindingDB Entry DOI: 10.7270/Q27S7MNB
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM50336506
PNG
(2-(decyl(methyl)amino)ethane-1,1-diyldiphosphonic ...)
Show SMILES CCCCCCCCCCN(C)CC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C13H31NO6P2/c1-3-4-5-6-7-8-9-10-11-14(2)12-13(21(15,16)17)22(18,19)20/h13H,3-12H2,1-2H3,(H2,15,16,17)(H2,18,19,20)
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3.30E+3n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268627
PNG
(CHEMBL496801 | N-Hydroxy-2-phosphono-5-(3-phenoxyp...)
Show SMILES ONC(=O)C(CCCc1cccc(Oc2ccccc2)c1)P([O-])([O-])=O
Show InChI InChI=1S/C17H20NO6P/c19-17(18-20)16(25(21,22)23)11-5-7-13-6-4-10-15(12-13)24-14-8-2-1-3-9-14/h1-4,6,8-10,12,16,20H,5,7,11H2,(H,18,19)(H2,21,22,23)/p-2
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4.10E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268628
PNG
(CHEMBL496802 | N-[4-(3-Phenoxyphenyl)butyl]phospho...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H22NO5P/c20-18(14-25(21,22)23)19-12-5-4-7-15-8-6-11-17(13-15)24-16-9-2-1-3-10-16/h1-3,6,8-11,13H,4-5,7,12,14H2,(H,19,20)(H2,21,22,23)/p-2
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5.30E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268629
PNG
(3-(3-Phenoxyphenyl)propyl Phosphonoacetate Dipotas...)
Show SMILES [O-]P([O-])(=O)CC(=O)OCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H19O6P/c18-17(13-24(19,20)21)22-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H2,19,20,21)/p-2
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5.70E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268626
PNG
(CHEMBL524084 | N-[2-(3-Phenoxyphenyl)ethyl]phospho...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H18NO5P/c18-16(12-23(19,20)21)17-10-9-13-5-4-8-15(11-13)22-14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,17,18)(H2,19,20,21)/p-2
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6.20E+3n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM25259
PNG
(3-(decyloxy)-1-(2-hydrogen phosphonato-2-phosphono...)
Show SMILES CCCCCCCCCCOc1ccc[n+](CC(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-13-25-16-11-10-12-18(14-16)15-17(26(19,20)21)27(22,23)24/h10-12,14,17H,2-9,13,15H2,1H3,(H3-,19,20,21,22,23,24)
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6.90E+3n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268676
PNG
(2-Oxo-6-(4-phenoxyphenyl)hexylphosphonic Acid Dipo...)
Show SMILES [O-]P([O-])(=O)CC(=O)CCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H21O5P/c19-16(14-24(20,21)22)9-5-4-7-15-8-6-12-18(13-15)23-17-10-2-1-3-11-17/h1-3,6,8,10-13H,4-5,7,9,14H2,(H2,20,21,22)/p-2
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>7.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268677
PNG
(CHEMBL498628 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]P([O-])(=O)CS(=O)(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H20NO6PS/c18-24(19,20)13-25(21,22)17-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12,17H,5,7,11,13H2,(H2,18,19,20)/p-2
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>7.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268678
PNG
(CHEMBL525377 | N-Hydroxy-N-[3-(4-methylbiphenyl)pr...)
Show SMILES Cc1ccc(cc1)-c1ccc(CCCN(O)C(=O)CP(O)(O)=O)cc1
Show InChI InChI=1S/C18H22NO5P/c1-14-4-8-16(9-5-14)17-10-6-15(7-11-17)3-2-12-19(21)18(20)13-25(22,23)24/h4-11,21H,2-3,12-13H2,1H3,(H2,22,23,24)
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>7.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268679
PNG
(CHEMBL523897 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H19NO4/c20-17(13-18(21)22)19-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,19,20)(H,21,22)/p-1
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>7.00E+3n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM50336505
PNG
(2-(methyl(octyl)amino)ethane-1,1-diyldiphosphonic ...)
Show SMILES CCCCCCCCN(C)CC(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C11H27NO6P2/c1-3-4-5-6-7-8-9-12(2)10-11(19(13,14)15)20(16,17)18/h11H,3-10H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
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1.20E+4n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268676
PNG
(2-Oxo-6-(4-phenoxyphenyl)hexylphosphonic Acid Dipo...)
Show SMILES [O-]P([O-])(=O)CC(=O)CCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H21O5P/c19-16(14-24(20,21)22)9-5-4-7-15-8-6-12-18(13-15)23-17-10-2-1-3-11-17/h1-3,6,8,10-13H,4-5,7,9,14H2,(H2,20,21,22)/p-2
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2.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268564
PNG
(CHEMBL497815 | N-[3-(4-Biphenyl)propyl]phosphonoac...)
Show SMILES OP(O)(=O)CC(=O)NCCCc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C17H20NO4P/c19-17(13-23(20,21)22)18-12-4-5-14-8-10-16(11-9-14)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-13H2,(H,18,19)(H2,20,21,22)
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268565
PNG
(CHEMBL497410 | N-[3-(3-Phenoxyphenyl)propyl]sulfoa...)
Show SMILES OS(=O)(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H19NO5S/c19-17(13-24(20,21)22)18-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,18,19)(H,20,21,22)
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268628
PNG
(CHEMBL496802 | N-[4-(3-Phenoxyphenyl)butyl]phospho...)
Show SMILES [O-]P([O-])(=O)CC(=O)NCCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H22NO5P/c20-18(14-25(21,22)23)19-12-5-4-7-15-8-6-11-17(13-15)24-16-9-2-1-3-10-16/h1-3,6,8-11,13H,4-5,7,12,14H2,(H,19,20)(H2,21,22,23)/p-2
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268677
PNG
(CHEMBL498628 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]P([O-])(=O)CS(=O)(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H20NO6PS/c18-24(19,20)13-25(21,22)17-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12,17H,5,7,11,13H2,(H2,18,19,20)/p-2
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268678
PNG
(CHEMBL525377 | N-Hydroxy-N-[3-(4-methylbiphenyl)pr...)
Show SMILES Cc1ccc(cc1)-c1ccc(CCCN(O)C(=O)CP(O)(O)=O)cc1
Show InChI InChI=1S/C18H22NO5P/c1-14-4-8-16(9-5-14)17-10-6-15(7-11-17)3-2-12-19(21)18(20)13-25(22,23)24/h4-11,21H,2-3,12-13H2,1H3,(H2,22,23,24)
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268679
PNG
(CHEMBL523897 | N-[3-(3-Phenoxyphenyl)propyl]phosph...)
Show SMILES [O-]C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C18H19NO4/c20-17(13-18(21)22)19-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,19,20)(H,21,22)/p-1
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268563
PNG
(CHEMBL497617 | N-Hydroxy-N-[3-(3-phenoxyphenyl)pro...)
Show SMILES ON(CCCc1cccc(Oc2ccccc2)c1)C(=O)CP([O-])([O-])=O
Show InChI InChI=1S/C17H20NO6P/c19-17(13-25(21,22)23)18(20)11-5-7-14-6-4-10-16(12-14)24-15-8-2-1-3-9-15/h1-4,6,8-10,12,20H,5,7,11,13H2,(H2,21,22,23)/p-2
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3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268512
PNG
(3-(3-Phenoxyphenyl)propylphosphinylmethylphosphoni...)
Show SMILES [O-]P([O-])(=O)CP([O-])(=O)CCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H22O6P2/c18-24(19,14-25(20,21)22)12-5-4-7-15-8-6-11-17(13-15)23-16-9-2-1-3-10-16/h1-3,6,8-11,13H,4-5,7,12,14H2,(H,18,19)(H2,20,21,22)/p-3
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Squalene synthetase


(Homo sapiens (Human))
BDBM50268629
PNG
(3-(3-Phenoxyphenyl)propyl Phosphonoacetate Dipotas...)
Show SMILES [O-]P([O-])(=O)CC(=O)OCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H19O6P/c18-17(13-24(19,20)21)22-11-5-7-14-6-4-10-16(12-14)23-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H2,19,20,21)/p-2
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>3.00E+4n/an/an/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 cells assessed as conversion of [3H]FPP to squalene by liquid scintil...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Geranylgeranyl Diphosphate Synthase (GGPPS)


(Homo sapiens (Human))
BDBM12576
PNG
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)
Show SMILES OC(Cc1cccnc1)(P(O)(O)=O)P(O)(O)=O
Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
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8.30E+6n/an/an/an/an/an/an/an/a



National Institute of Immunology

Curated by ChEMBL


Assay Description
Inhibition of human GGPPS


Antimicrob Agents Chemother 54: 2987-93 (2010)

Checked by Author
Article DOI: 10.1128/AAC.00198-10
BindingDB Entry DOI: 10.7270/Q2PK0GF9
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50268680
PNG
(CHEMBL495807 | N-3-(3-phenoxyphenyl)propylphosphon...)
Show SMILES CC(=O)NP(O)(=O)OCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C17H20NO5P/c1-14(19)18-24(20,21)22-12-6-8-15-7-5-11-17(13-15)23-16-9-3-2-4-10-16/h2-5,7,9-11,13H,6,8,12H2,1H3,(H2,18,19,20,21)
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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 Staphylococcus aureus histidine tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectropho...


J Med Chem 52: 3869-80 (2009)


Article DOI: 10.1021/jm9001764
BindingDB Entry DOI: 10.7270/Q2XK8FF3
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50428292
PNG
(CHEMBL2338356)
Show SMILES CCCCn1cc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)
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n/an/a 30n/an/an/an/an/an/a



PrenylX Research Institute

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphos...


ACS Med Chem Lett 4: 423-427 (2013)


Article DOI: 10.1021/ml4000436
BindingDB Entry DOI: 10.7270/Q2KP83GB
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50428292
PNG
(CHEMBL2338356)
Show SMILES CCCCn1cc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C9H18N2O7P2/c1-2-3-4-10-5-6-11(8-10)7-9(12,19(13,14)15)20(16,17)18/h5-6,8,12H,2-4,7H2,1H3,(H3-,13,14,15,16,17,18)
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n/an/a 30n/an/an/an/an/an/a



PrenylX Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to human FPPS at 1 mM by X-ray crystallographic analysis


ACS Med Chem Lett 4: 423-427 (2013)


Article DOI: 10.1021/ml4000436
BindingDB Entry DOI: 10.7270/Q2KP83GB
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50428291
PNG
(CHEMBL2338355)
Show SMILES CCCn1cc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C8H16N2O7P2/c1-2-3-9-4-5-10(7-9)6-8(11,18(12,13)14)19(15,16)17/h4-5,7,11H,2-3,6H2,1H3,(H3-,12,13,14,15,16,17)
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n/an/a 34n/an/an/an/an/an/a



PrenylX Research Institute

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphos...


ACS Med Chem Lett 4: 423-427 (2013)


Article DOI: 10.1021/ml4000436
BindingDB Entry DOI: 10.7270/Q2KP83GB
More data for this
Ligand-Target Pair
Farnesyl diphosphate synthase


(Homo sapiens (Human))
BDBM50428296
PNG
(CHEMBL2338360)
Show SMILES CCCCCCCCn1cc[n+](CC(O)(P(O)(O)=O)P(O)([O-])=O)c1
Show InChI InChI=1S/C13H26N2O7P2/c1-2-3-4-5-6-7-8-14-9-10-15(12-14)11-13(16,23(17,18)19)24(20,21)22/h9-10,12,16H,2-8,11H2,1H3,(H3-,17,18,19,20,21,22)
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n/an/a 36n/an/an/an/an/an/a



PrenylX Research Institute

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged human truncated FPPS (6-353) expressed in Escherichia coli BL21(DE3) cells using geranyl diphosphate and isopentenyl diphos...


ACS Med Chem Lett 4: 423-427 (2013)


Article DOI: 10.1021/ml4000436
BindingDB Entry DOI: 10.7270/Q2KP83GB
More data for this
Ligand-Target Pair
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