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Compile Data Set for Download or QSAR

Found 47 hits of ic50 data for polymerid = 50007112   
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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187727
PNG
(CHEMBL3827744)
Show SMILES Cl.CN(C\C=C\c1ccc(Br)cc1)Cc1ccc2CCCCc2c1
Show InChI InChI=1S/C21H24BrN.ClH/c1-23(14-4-5-17-9-12-21(22)13-10-17)16-18-8-11-19-6-2-3-7-20(19)15-18;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
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n/an/a 1.30n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187728
PNG
(CHEMBL3828585)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2CCCCc2c1
Show InChI InChI=1S/C22H24F3N.ClH/c1-26(16-18-8-11-19-6-2-3-7-20(19)15-18)14-4-5-17-9-12-21(13-10-17)22(23,24)25;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
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n/an/a 1.90n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187723
PNG
(CHEMBL3827961)
Show SMILES Cl.COc1ccc(\C=C\CN(C)Cc2ccc3CCCCCc3c2)cc1
Show InChI InChI=1S/C23H29NO.ClH/c1-24(16-6-7-19-11-14-23(25-2)15-12-19)18-20-10-13-21-8-4-3-5-9-22(21)17-20;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;
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n/an/a 4.10n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187726
PNG
(CHEMBL3828525)
Show SMILES Cl.CN(C\C=C\c1ccc(Br)cc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26BrN.ClH/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
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n/an/a 7.80n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187737
PNG
(CHEMBL3827888)
Show SMILES Cl.CN(C\C=C\c1ccc(Cl)cc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26ClN.ClH/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
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n/an/a 8.80n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187735
PNG
(CHEMBL3828547)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C23H26F3N.ClH/c1-27(15-5-6-18-10-13-22(14-11-18)23(24,25)26)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
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n/an/a 10n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188232
PNG
(CHEMBL3827562)
Show SMILES Cl.COc1ccc(\C=C\CN(C)Cc2ccc3CCCCc3c2)cc1
Show InChI InChI=1S/C22H27NO.ClH/c1-23(15-5-6-18-10-13-22(24-2)14-11-18)17-19-9-12-20-7-3-4-8-21(20)16-19;/h5-6,9-14,16H,3-4,7-8,15,17H2,1-2H3;1H/b6-5+;
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n/an/a 12n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187736
PNG
(CHEMBL3827751)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)[N+]([O-])=O)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26N2O2.ClH/c1-23(15-5-6-18-10-13-22(14-11-18)24(25)26)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
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n/an/a 12n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188223
PNG
(CHEMBL3827974)
Show SMILES Cl.CN(C\C=C\C=C\c1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C24H29N.ClH/c1-25(18-10-4-7-13-21-11-5-2-6-12-21)20-22-16-17-23-14-8-3-9-15-24(23)19-22;/h2,4-7,10-13,16-17,19H,3,8-9,14-15,18,20H2,1H3;1H/b10-4+,13-7+;
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n/an/a 12n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188231
PNG
(CHEMBL3827731)
Show SMILES Cl.CN(C\C=C\c1ccc(Cl)cc1)Cc1ccc2CCCCc2c1
Show InChI InChI=1S/C21H24ClN.ClH/c1-23(14-4-5-17-9-12-21(22)13-10-17)16-18-8-11-19-6-2-3-7-20(19)15-18;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
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n/an/a 13n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187740
PNG
(CHEMBL3827676)
Show SMILES Cl.CN(C\C=C\c1ccc(C)cc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C23H29N.ClH/c1-19-10-12-20(13-11-19)7-6-16-24(2)18-21-14-15-22-8-4-3-5-9-23(22)17-21;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;
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n/an/a 31n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187739
PNG
(CHEMBL3827505)
Show SMILES Cl.CN(C\C=C\c1ccc(F)cc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26FN.ClH/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
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n/an/a 39n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188233
PNG
(CHEMBL3828634)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)[N+]([O-])=O)Cc1ccc2CCCCc2c1
Show InChI InChI=1S/C21H24N2O2.ClH/c1-22(14-4-5-17-9-12-21(13-10-17)23(24)25)16-18-8-11-19-6-2-3-7-20(19)15-18;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
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n/an/a 95n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187741
PNG
(CHEMBL3828086)
Show SMILES Cl.CN(C\C=C\c1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H27N.ClH/c1-23(16-8-11-19-9-4-2-5-10-19)18-20-14-15-21-12-6-3-7-13-22(21)17-20;/h2,4-5,8-11,14-15,17H,3,6-7,12-13,16,18H2,1H3;1H/b11-8+;
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n/an/a 202n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177024
PNG
(CHEMBL3813990)
Show SMILES Cl.CN(C\C=C\c1ccc(Cl)cc1)Cc1cccc2ccoc12
Show InChI InChI=1S/C19H18ClNO.ClH/c1-21(12-3-4-15-7-9-18(20)10-8-15)14-17-6-2-5-16-11-13-22-19(16)17;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 219n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187733
PNG
(CHEMBL3828576)
Show SMILES Cl.CN(C\C=C\c1ccccc1F)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26FN.ClH/c1-24(15-7-11-20-9-5-6-12-22(20)23)17-18-13-14-19-8-3-2-4-10-21(19)16-18;/h5-7,9,11-14,16H,2-4,8,10,15,17H2,1H3;1H/b11-7+;
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n/an/a 246n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50170647
PNG
(CHEMBL626 | Methyl-naphthalen-1-ylmethyl-((E)-3-ph...)
Show SMILES CN(C\C=C\c1ccccc1)Cc1cccc2ccccc12
Show InChI InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
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n/an/a 296n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187723
PNG
(CHEMBL3827961)
Show SMILES Cl.COc1ccc(\C=C\CN(C)Cc2ccc3CCCCCc3c2)cc1
Show InChI InChI=1S/C23H29NO.ClH/c1-24(16-6-7-19-11-14-23(25-2)15-12-19)18-20-10-13-21-8-4-3-5-9-22(21)17-20;/h6-7,10-15,17H,3-5,8-9,16,18H2,1-2H3;1H/b7-6+;
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n/an/a 320n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate aft...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177022
PNG
(CHEMBL3814424)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1cccc2ccoc12
Show InChI InChI=1S/C20H18F3NO.ClH/c1-24(14-17-6-2-5-16-11-13-25-19(16)17)12-3-4-15-7-9-18(10-8-15)20(21,22)23;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 339n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177023
PNG
(CHEMBL3814674)
Show SMILES Cl.CN(C\C=C\c1ccc(Br)cc1)Cc1cccc2ccoc12
Show InChI InChI=1S/C19H18BrNO.ClH/c1-21(12-3-4-15-7-9-18(20)10-8-15)14-17-6-2-5-16-11-13-22-19(16)17;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
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n/an/a 355n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187726
PNG
(CHEMBL3828525)
Show SMILES Cl.CN(C\C=C\c1ccc(Br)cc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26BrN.ClH/c1-24(15-5-6-18-10-13-22(23)14-11-18)17-19-9-12-20-7-3-2-4-8-21(20)16-19;/h5-6,9-14,16H,2-4,7-8,15,17H2,1H3;1H/b6-5+;
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n/an/a 410n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate aft...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187727
PNG
(CHEMBL3827744)
Show SMILES Cl.CN(C\C=C\c1ccc(Br)cc1)Cc1ccc2CCCCc2c1
Show InChI InChI=1S/C21H24BrN.ClH/c1-23(14-4-5-17-9-12-21(22)13-10-17)16-18-8-11-19-6-2-3-7-20(19)15-18;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
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n/an/a 450n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate aft...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187728
PNG
(CHEMBL3828585)
Show SMILES Cl.CN(C\C=C\c1ccc(cc1)C(F)(F)F)Cc1ccc2CCCCc2c1
Show InChI InChI=1S/C22H24F3N.ClH/c1-26(16-18-8-11-19-6-2-3-7-20(19)15-18)14-4-5-17-9-12-21(13-10-17)22(23,24)25;/h4-5,8-13,15H,2-3,6-7,14,16H2,1H3;1H/b5-4+;
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n/an/a 500n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expressed in Escherichia coli BL21 (DE3) using diapophytoene substrate aft...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187742
PNG
(CHEMBL3828700)
Show SMILES Cl.CN(C\C=C\c1ccccc1)Cc1ccc2CCCCc2c1
Show InChI InChI=1S/C21H25N.ClH/c1-22(15-7-10-18-8-3-2-4-9-18)17-19-13-14-20-11-5-6-12-21(20)16-19;/h2-4,7-10,13-14,16H,5-6,11-12,15,17H2,1H3;1H/b10-7+;
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n/an/a 603n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177025
PNG
(CHEMBL3814865)
Show SMILES Cl.COc1ccc(\C=C\CN(C)Cc2cccc3ccoc23)cc1
Show InChI InChI=1S/C20H21NO2.ClH/c1-21(13-4-5-16-8-10-19(22-2)11-9-16)15-18-7-3-6-17-12-14-23-20(17)18;/h3-12,14H,13,15H2,1-2H3;1H/b5-4+;
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n/an/a 684n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177021
PNG
(CHEMBL3814743)
Show SMILES Cl.CN(C\C=C\c1ccc(Cl)cc1Cl)Cc1cccc2ccoc12
Show InChI InChI=1S/C19H17Cl2NO.ClH/c1-22(10-3-6-14-7-8-17(20)12-18(14)21)13-16-5-2-4-15-9-11-23-19(15)16;/h2-9,11-12H,10,13H2,1H3;1H/b6-3+;
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n/an/a 740n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187731
PNG
(CHEMBL3827225)
Show SMILES Cl.CN(C\C=C\c1cccc(C)c1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C23H29N.ClH/c1-19-8-6-9-20(16-19)10-7-15-24(2)18-21-13-14-22-11-4-3-5-12-23(22)17-21;/h6-10,13-14,16-17H,3-5,11-12,15,18H2,1-2H3;1H/b10-7+;
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n/an/a 770n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187775
PNG
(CHEMBL3828023)
Show SMILES Cl.CN(C\C=C\c1ccccc1)Cc1ccc2CCCc2c1
Show InChI InChI=1S/C20H23N.ClH/c1-21(14-6-9-17-7-3-2-4-8-17)16-18-12-13-19-10-5-11-20(19)15-18;/h2-4,6-9,12-13,15H,5,10-11,14,16H2,1H3;1H/b9-6+;
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n/an/a 808n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187777
PNG
(CHEMBL3827110)
Show SMILES Cl.CN(C\C=C\c1ccccc1)Cc1cccc2CCCCc12
Show InChI InChI=1S/C21H25N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-4,7-11,13-14H,5-6,12,15-17H2,1H3;1H/b11-8+;
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n/an/a>1.00E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187730
PNG
(CHEMBL3827942)
Show SMILES Cl.CN(C\C=C\c1cccc(c1)[N+]([O-])=O)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26N2O2.ClH/c1-23(14-6-8-18-7-5-11-22(16-18)24(25)26)17-19-12-13-20-9-3-2-4-10-21(20)15-19;/h5-8,11-13,15-16H,2-4,9-10,14,17H2,1H3;1H/b8-6+;
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n/an/a>1.00E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188226
PNG
(CHEMBL3828217)
Show SMILES Cl.CCN(C\C=C\c1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C23H29N.ClH/c1-2-24(17-9-12-20-10-5-3-6-11-20)19-21-15-16-22-13-7-4-8-14-23(22)18-21;/h3,5-6,9-12,15-16,18H,2,4,7-8,13-14,17,19H2,1H3;1H/b12-9+;
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n/an/a>1.25E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188224
PNG
(CHEMBL3827264)
Show SMILES Cl.CN(CC#Cc1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H25N.ClH/c1-23(16-8-11-19-9-4-2-5-10-19)18-20-14-15-21-12-6-3-7-13-22(21)17-20;/h2,4-5,9-10,14-15,17H,3,6-7,12-13,16,18H2,1H3;1H
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n/an/a>1.25E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187778
PNG
(CHEMBL3828287)
Show SMILES Cl.CN(C\C=C\c1ccccc1)Cc1cccc2CCCc12
Show InChI InChI=1S/C20H23N.ClH/c1-21(15-7-10-17-8-3-2-4-9-17)16-19-13-5-11-18-12-6-14-20(18)19;/h2-5,7-11,13H,6,12,14-16H2,1H3;1H/b10-7+;
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n/an/a>2.50E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188218
PNG
(CHEMBL3828692)
Show SMILES Cl.CN(C\C=C\c1ccco1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C20H25NO.ClH/c1-21(13-5-9-20-10-6-14-22-20)16-17-11-12-18-7-3-2-4-8-19(18)15-17;/h5-6,9-12,14-15H,2-4,7-8,13,16H2,1H3;1H/b9-5+;
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n/an/a>2.50E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187734
PNG
(CHEMBL3828366)
Show SMILES Cl.CN(C\C=C\c1ccccc1[N+]([O-])=O)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H26N2O2.ClH/c1-23(15-7-11-20-9-5-6-12-22(20)24(25)26)17-18-13-14-19-8-3-2-4-10-21(19)16-18;/h5-7,9,11-14,16H,2-4,8,10,15,17H2,1H3;1H/b11-7+;
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n/an/a>5.00E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50170647
PNG
(CHEMBL626 | Methyl-naphthalen-1-ylmethyl-((E)-3-ph...)
Show SMILES CN(C\C=C\c1ccccc1)Cc1cccc2ccccc12
Show InChI InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/b11-8+
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n/an/a 8.83E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01984
BindingDB Entry DOI: 10.7270/Q2SX6G5C
More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50187776
PNG
(CHEMBL3828703)
Show SMILES Cl.CN(C\C=C\c1ccccc1)Cc1cccc2CCCCCc12
Show InChI InChI=1S/C22H27N.ClH/c1-23(17-9-12-19-10-4-2-5-11-19)18-21-15-8-14-20-13-6-3-7-16-22(20)21;/h2,4-5,8-12,14-15H,3,6-7,13,16-18H2,1H3;1H/b12-9+;
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n/an/a>1.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188219
PNG
(CHEMBL3827124)
Show SMILES Cl.CN(C\C=C\C1CCCCC1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H33N.ClH/c1-23(16-8-11-19-9-4-2-5-10-19)18-20-14-15-21-12-6-3-7-13-22(21)17-20;/h8,11,14-15,17,19H,2-7,9-10,12-13,16,18H2,1H3;1H/b11-8+;
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n/an/a>1.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188227
PNG
(CHEMBL3828623)
Show SMILES Cl.CC(C)N(C\C=C\c1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C24H31N.ClH/c1-20(2)25(17-9-12-21-10-5-3-6-11-21)19-22-15-16-23-13-7-4-8-14-24(23)18-22;/h3,5-6,9-12,15-16,18,20H,4,7-8,13-14,17,19H2,1-2H3;1H/b12-9+;
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n/an/a>1.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188225
PNG
(CHEMBL3828327)
Show SMILES Cl.C(NCc1ccc2CCCCCc2c1)\C=C\c1ccccc1
Show InChI InChI=1S/C21H25N.ClH/c1-3-8-18(9-4-1)10-7-15-22-17-19-13-14-20-11-5-2-6-12-21(20)16-19;/h1,3-4,7-10,13-14,16,22H,2,5-6,11-12,15,17H2;1H/b10-7+;
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n/an/a>1.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188221
PNG
(CHEMBL3827435)
Show SMILES Cl.CN(C\C(C)=C\c1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C23H29N.ClH/c1-19(15-20-9-5-3-6-10-20)17-24(2)18-21-13-14-22-11-7-4-8-12-23(22)16-21;/h3,5-6,9-10,13-16H,4,7-8,11-12,17-18H2,1-2H3;1H/b19-15+;
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n/an/a>1.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188222
PNG
(CHEMBL3827460)
Show SMILES Cl.CN(C\C=C\Cc1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C23H29N.ClH/c1-24(17-9-8-12-20-10-4-2-5-11-20)19-21-15-16-22-13-6-3-7-14-23(22)18-21;/h2,4-5,8-11,15-16,18H,3,6-7,12-14,17,19H2,1H3;1H/b9-8+;
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n/an/a>1.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188220
PNG
(CHEMBL3827289)
Show SMILES Cl.CN(CCCc1ccccc1)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C22H29N.ClH/c1-23(16-8-11-19-9-4-2-5-10-19)18-20-14-15-21-12-6-3-7-13-22(21)17-20;/h2,4-5,9-10,14-15,17H,3,6-8,11-13,16,18H2,1H3;1H
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n/an/a>1.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188229
PNG
(CHEMBL3827754)
Show SMILES C(COCc1ccc2CCCCCc2c1)Cc1ccccc1
Show InChI InChI=1S/C21H26O/c1-3-8-18(9-4-1)10-7-15-22-17-19-13-14-20-11-5-2-6-12-21(20)16-19/h1,3-4,8-9,13-14,16H,2,5-7,10-12,15,17H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188228
PNG
(CHEMBL3827355)
Show SMILES C(OCc1ccc2CCCCCc2c1)\C=C\c1ccccc1
Show InChI InChI=1S/C21H24O/c1-3-8-18(9-4-1)10-7-15-22-17-19-13-14-20-11-5-2-6-12-21(20)16-19/h1,3-4,7-10,13-14,16H,2,5-6,11-12,15,17H2/b10-7+
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n/an/a>2.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188230
PNG
(CHEMBL3827802)
Show SMILES C(OCc1ccc2CCCCCc2c1)\C=C\C=C\c1ccccc1
Show InChI InChI=1S/C23H26O/c1-4-10-20(11-5-1)12-6-3-9-17-24-19-21-15-16-22-13-7-2-8-14-23(22)18-21/h1,3-6,9-12,15-16,18H,2,7-8,13-14,17,19H2/b9-3+,12-6+
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PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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 desaturase


(Staphylococcus aureus (strain Newman))
BDBM50188058
PNG
(CHEMBL3827033)
Show SMILES Cl.C\C=C\CN(C)Cc1ccc2CCCCCc2c1
Show InChI InChI=1S/C17H25N.ClH/c1-3-4-12-18(2)14-15-10-11-16-8-6-5-7-9-17(16)13-15;/h3-4,10-11,13H,5-9,12,14H2,1-2H3;1H/b4-3+;
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin pigment formation after 48 hrs by spe...


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