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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50032589   
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
Sortase family protein


(Staphylococcus aureus)
BDBM50331609
PNG
(6-methoxy-1-phenyl-4,9-dihydro-3H-pyrido[3,4-b]ind...)
Show SMILES COc1ccc2[nH]c3c(CCN=C3c3ccccc3)c2c1 |c:11|
Show InChI InChI=1S/C18H16N2O/c1-21-13-7-8-16-15(11-13)14-9-10-19-17(18(14)20-16)12-5-3-2-4-6-12/h2-8,11,20H,9-10H2,1H3
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Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50331604
PNG
(2-(2-methyl-1H-indol-3-yl)-2-oxo-N-phenylacetamide...)
Show SMILES Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C17H14N2O2/c1-11-15(13-9-5-6-10-14(13)18-11)16(20)17(21)19-12-7-3-2-4-8-12/h2-10,18H,1H3,(H,19,21)
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Article
PubMed
n/an/a 6.10E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50102183
PNG
((1H-Indol-3-yl)-oxo-acetic acid | CHEMBL57285 | in...)
Show SMILES OC(=O)C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)
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Article
PubMed
n/an/a 6.90E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50331608
PNG
(1-phenyl-4,9-dihydro-3H-pyrido[3,4-b]indole | CHEM...)
Show SMILES C1Cc2c([nH]c3ccccc23)C(=N1)c1ccccc1 |c:13|
Show InChI InChI=1S/C17H14N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,19H,10-11H2
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Article
PubMed
n/an/a 9.70E+4n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50331606
PNG
(1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-...)
Show SMILES Oc1ccc2[nH]c3C(NCCc3c2c1)c1ccccc1
Show InChI InChI=1S/C17H16N2O/c20-12-6-7-15-14(10-12)13-8-9-18-16(17(13)19-15)11-4-2-1-3-5-11/h1-7,10,16,18-20H,8-9H2
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Article
PubMed
n/an/a 1.06E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50331607
PNG
(6-methoxy-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,...)
Show SMILES COc1ccc2[nH]c3C(NCCc3c2c1)c1ccccc1
Show InChI InChI=1S/C18H18N2O/c1-21-13-7-8-16-15(11-13)14-9-10-19-17(18(14)20-16)12-5-3-2-4-6-12/h2-8,11,17,19-20H,9-10H2,1H3
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Article
PubMed
n/an/a 1.15E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50331605
PNG
(2-(2-methyl-1H-indol-3-yl)-2-oxoacetic acid | CHEM...)
Show SMILES Cc1[nH]c2ccccc2c1C(=O)C(O)=O
Show InChI InChI=1S/C11H9NO3/c1-6-9(10(13)11(14)15)7-4-2-3-5-8(7)12-6/h2-5,12H,1H3,(H,14,15)
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Article
PubMed
n/an/a 1.33E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50331603
PNG
(2-(1H-Indol-3-yl)-2-oxo-N-phenyl-acetamide | 2-(1H...)
Show SMILES O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C16H12N2O2/c19-15(16(20)18-11-6-2-1-3-7-11)13-10-17-14-9-5-4-8-12(13)14/h1-10,17H,(H,18,20)
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Article
PubMed
n/an/a 1.74E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)
BDBM50276408
PNG
(1-carboxy-6-hydroxy-3,4-dihydro-beta-carboline | C...)
Show SMILES OC(=O)C1=NCCc2c1[nH]c1ccc(O)cc21 |t:3|
Show InChI InChI=1S/C12H10N2O3/c15-6-1-2-9-8(5-6)7-3-4-13-11(12(16)17)10(7)14-9/h1-2,5,14-15H,3-4H2,(H,16,17)
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Article
PubMed
n/an/a 2.90E+5n/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Sortase A


Bioorg Med Chem Lett 20: 6882-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.029
BindingDB Entry DOI: 10.7270/Q2M61KGZ
More data for this
Ligand-Target Pair