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PubMed code 26999509

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
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
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)


(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
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)


(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
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)


(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
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)


(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
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)


(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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		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 3.71E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch-clamp method

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
4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming)


(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
* indicates data uncertainty>20%