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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50001841   
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
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406396
PNG
(CHEMBL4159129)
Show SMILES CCCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C16H20N2O/c1-18(2)9-7-12(8-10-18)16(19)14-11-17-15-6-4-3-5-13(14)15/h3-6,11-12H,7-10H2,1-2H3/p+1
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UniProtKB/TrEMBL

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UniChem

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PubMed
n/an/a 456n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406468
PNG
(CHEMBL4169564)
Show SMILES CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C21H22N6O6/c1-27(13-8-14-17(23-9-13)25-21(22)26-19(14)31)10-11-2-4-12(5-3-11)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,8-9,15H,6-7,10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,22,23,25,26,31)
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UniChem

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n/an/a 608n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406354
PNG
(CHEMBL4169312)
Show SMILES CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C34H54N6O6/c1-7-8-9-13-16-29(41)37-28-20-35-31(43)25(17-21(2)3)38-30(42)23(6)36-32(44)26(18-22(4)5)39-33(45)27(40-34(28)46)19-24-14-11-10-12-15-24/h10-12,14-15,21-23,25-28H,7-9,13,16-20H2,1-6H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)(H,39,45)(H,40,46)/t23-,25-,26-,27-,28-/m1/s1
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n/an/a 622n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406399
PNG
(CHEMBL4161642)
Show SMILES CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C14H16N2O/c17-14(10-5-7-15-8-6-10)12-9-16-13-4-2-1-3-11(12)13/h1-4,9-10,15-16H,5-8H2
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n/an/a 738n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406469
PNG
(CHEMBL4174843)
Show SMILES CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CCC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C21H26N6O6/c1-27(13-8-14-17(23-9-13)25-21(22)26-19(14)31)10-11-2-4-12(5-3-11)18(30)24-15(20(32)33)6-7-16(28)29/h2-5,13,15H,6-10H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,22,23,25,26,31)
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PubMed
n/an/a 913n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406360
PNG
(CHEMBL4167382)
Show SMILES CCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C33H52N6O6/c1-7-8-10-15-28(40)36-27-19-34-30(42)24(16-20(2)3)37-29(41)22(6)35-31(43)25(17-21(4)5)38-32(44)26(39-33(27)45)18-23-13-11-9-12-14-23/h9,11-14,20-22,24-27H,7-8,10,15-19H2,1-6H3,(H,34,42)(H,35,43)(H,36,40)(H,37,41)(H,38,44)(H,39,45)/t22-,24-,25-,26-,27-/m1/s1
PDB

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PubMed
n/an/a 1.43E+3n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406270
PNG
(CHEMBL4163103)
Show SMILES CCCCCCC(=O)N[C@H]1CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C10H6F3NO2/c1-5-3-2-4-6-7(5)14-9(10(11,12)13)16-8(6)15/h2-4H,1H3
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PubMed
n/an/a 1.91E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair
Sensory histidine kinase DcuS


(Staphylococcus aureus)		BDBM50406397
PNG
(CHEMBL4162686)
Show SMILES CCCCCCC(=O)N[C@@H]1CNC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O |r|
Show InChI InChI=1S/C18H20N2O3/c1-20-10-16(21)11-6-7-17(15(20)8-11)23-18(22)13-9-19-14-5-3-2-4-12(13)14/h2-5,9,11,15,17,19H,6-8,10H2,1H3
PDB

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Article
PubMed
n/an/a 6.90E+4n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of AIP-stimulated quorum sensing system AgrC activation in Staphylococcus aureus RN10829 harboring P3:blaZ fusion assessed as reduction in...

Eur J Med Chem 152: 370-376 (2018)


Article DOI: 10.1016/j.ejmech.2018.04.053
BindingDB Entry DOI: 10.7270/Q2JM2D66
More data for this
Ligand-Target Pair