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Compile Data Set for Download or QSAR

Found 89 hits Enz. Inhib. hit(s) with Target = 'Dehydrosqualene synthase'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
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)
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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1.5n/an/an/an/an/an/an/an/a



Case Western Reserve University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 27659 histidine-tagged full length CrtM expressed in Escherichia coli BL21(DE3) cells assessed as decrease i...


J Med Chem 60: 3221-3240 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01243
BindingDB Entry DOI: 10.7270/Q2M90BXJ
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
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)
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
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
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50388903
PNG
(CHEMBL2063253)
Show SMILES OC(=O)C(=O)CC(=O)NCCCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C19H19NO5/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)25-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for ...


ACS Med Chem Lett 3: 402-406 (2012)


Article DOI: 10.1021/ml300038t
BindingDB Entry DOI: 10.7270/Q2XW4KVQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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)
BDBM50388398
PNG
(CHEMBL561057 | SQ-109)
Show SMILES CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+
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360n/an/an/an/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 27659 dehydrosqualene synthase expressed in Escherichia coli BL21(DE3) after 30 mins by spectrophotometric a...


J Med Chem 55: 4367-72 (2012)


Article DOI: 10.1021/jm300208p
BindingDB Entry DOI: 10.7270/Q2Z320QH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50388906
PNG
(CHEMBL2063256)
Show SMILES CCCCCCOc1cccc(Cn2ccc(O)c(C(O)=O)c2=O)c1
Show InChI InChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(H,23,24)
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450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for ...


ACS Med Chem Lett 3: 402-406 (2012)


Article DOI: 10.1021/ml300038t
BindingDB Entry DOI: 10.7270/Q2XW4KVQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460685
PNG
(CHEMBL4227773)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)c2ccc(F)cc2)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C23H24FN3O3/c1-3-30-23(29)20-21(18-6-4-5-7-19(18)25(2)22(20)28)27-14-12-26(13-15-27)17-10-8-16(24)9-11-17/h4-11H,3,12-15H2,1-2H3
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1.26E+3n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50388397
PNG
(CHEMBL39581)
Show SMILES N#CSCCOc1ccc(Oc2ccccc2)cc1
Show InChI InChI=1S/C15H13NO2S/c16-12-19-11-10-17-13-6-8-15(9-7-13)18-14-4-2-1-3-5-14/h1-9H,10-11H2
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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 ATCC 27659 dehydrosqualene synthase expressed in Escherichia coli BL21(DE3) after 30 mins by spectrophotometric a...


J Med Chem 55: 4367-72 (2012)


Article DOI: 10.1021/jm300208p
BindingDB Entry DOI: 10.7270/Q2Z320QH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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)
BDBM50460683
PNG
(CHEMBL4227441)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C22H29N3O5/c1-6-29-20(27)17-18(15-9-7-8-10-16(15)23(5)19(17)26)24-11-13-25(14-12-24)21(28)30-22(2,3)4/h7-10H,6,11-14H2,1-5H3
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5.19E+3n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
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
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460686
PNG
(CHEMBL4228799)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)c2ccc(F)cc2)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C24H26FN3O3/c1-3-28-20-8-6-5-7-19(20)22(21(23(28)29)24(30)31-4-2)27-15-13-26(14-16-27)18-11-9-17(25)10-12-18/h5-12H,3-4,13-16H2,1-2H3
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6.89E+3n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
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)
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)
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)
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
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460684
PNG
(CHEMBL4227311)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)c2ccccc2F)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C23H24FN3O3/c1-3-30-23(29)20-21(16-8-4-6-10-18(16)25(2)22(20)28)27-14-12-26(13-15-27)19-11-7-5-9-17(19)24/h4-11H,3,12-15H2,1-2H3
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7.87E+3n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460688
PNG
(CHEMBL4227334)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)c2ccccc2F)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C24H26FN3O3/c1-3-28-19-11-7-5-9-17(19)22(21(23(28)29)24(30)31-4-2)27-15-13-26(14-16-27)20-12-8-6-10-18(20)25/h5-12H,3-4,13-16H2,1-2H3
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8.33E+3n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460687
PNG
(CHEMBL4228225)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)c2ccccc2OC)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C25H29N3O4/c1-4-28-19-11-7-6-10-18(19)23(22(24(28)29)25(30)32-5-2)27-16-14-26(15-17-27)20-12-8-9-13-21(20)31-3/h6-13H,4-5,14-17H2,1-3H3
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1.41E+4n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460689
PNG
(CHEMBL4227553)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)c2cccc(OC)c2)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C25H29N3O4/c1-4-28-21-12-7-6-11-20(21)23(22(24(28)29)25(30)32-5-2)27-15-13-26(14-16-27)18-9-8-10-19(17-18)31-3/h6-12,17H,4-5,13-16H2,1-3H3
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1.57E+4n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460691
PNG
(CHEMBL4228885)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)c2ccccc2OC)c2ccccc2n(C)c1=O
Show InChI InChI=1S/C24H27N3O4/c1-4-31-24(29)21-22(17-9-5-6-10-18(17)25(2)23(21)28)27-15-13-26(14-16-27)19-11-7-8-12-20(19)30-3/h5-12H,4,13-16H2,1-3H3
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1.98E+4n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
BDBM50460690
PNG
(CHEMBL4228561)
Show SMILES CCOC(=O)c1c(N2CCN(CC2)C(=O)OC(C)(C)C)c2ccccc2n(CC)c1=O
Show InChI InChI=1S/C23H31N3O5/c1-6-26-17-11-9-8-10-16(17)19(18(20(26)27)21(28)30-7-2)24-12-14-25(15-13-24)22(29)31-23(3,4)5/h8-11H,6-7,12-15H2,1-5H3
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2.02E+4n/an/an/an/an/an/an/an/a



CSIR-Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus dehydrosqualene synthase


Bioorg Med Chem Lett 28: 1166-1170 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.007
BindingDB Entry DOI: 10.7270/Q2M32ZDZ
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
Dehydrosqualene synthase


(Staphylococcus aureus)
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 83n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 27659 full length His-tagged dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells assesse...


J Med Chem 59: 4831-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00122
BindingDB Entry DOI: 10.7270/Q2FQ9ZKH
More data for this
Ligand-Target Pair
Dehydrosqualene synthase


(Staphylococcus aureus)
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 110n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of CrtM in Staphylococcus aureus assessed as reduction in staphyloxanthin levels after 72 hrs by spectrophotometric method


J Med Chem 61: 224-250 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01300
BindingDB Entry DOI: 10.7270/Q289189X
More data for this
Ligand-Target Pair
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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n/an/a 200n/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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n/an/a 500n/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)
BDBM50292876
PNG
((1S)-1-Phosphono-4-(3-phenoxyphenyl)butylsulfonic ...)
Show SMILES [O-]P([O-])(=O)[C@H](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/t16-/m0/s1
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n/an/a 1.40E+3n/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)
BDBM50292854
PNG
(1-Phosphono-4-[3-(3,4-difluorophenoxy)phenyl]butyl...)
Show SMILES [O-]P([O-])(=O)C(CCCc1cccc(Oc2ccc(F)c(F)c2)c1)S([O-])(=O)=O
Show InChI InChI=1S/C16H17F2O7PS/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 1.70E+3n/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)
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 2.10E+3n/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)
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 2.10E+3n/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)
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 2.20E+3n/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)
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 2.20E+3n/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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n/an/a 2.20E+3n/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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n/an/a 2.30E+3n/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)
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 2.50E+3n/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
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