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PubMed code 26551342

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
Sortase family protein


(Staphylococcus aureus)		BDBM50203126
PNG
(3,4-dimethoxy-6,7-dihydro-[1,3]dioxolo[4,5-g]pyrid...)
Show SMILES COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC
Show InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
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Article
PubMed
n/an/a 1.21E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 6538p sortase A expressed in Escherichia coli using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr b...

J Nat Prod 78: 2814-21 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00867
BindingDB Entry DOI: 10.7270/Q23T9M7T
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)		BDBM50500217
PNG
(CHEMBL3746453)
Show SMILES [H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(NCCS(O)(=O)=O)C1=O |r,t:18,22|
Show InChI InChI=1S/C23H33NO5S/c1-15-6-5-7-20-22(15,3)9-8-16(2)23(20,4)14-17-12-18(25)13-19(21(17)26)24-10-11-30(27,28)29/h12-13,16,20,24H,1,5-11,14H2,2-4H3,(H,27,28,29)/t16-,20+,22-,23+/m0/s1
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n/an/a 2.73E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 6538p sortase A expressed in Escherichia coli using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr b...

J Nat Prod 78: 2814-21 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00867
BindingDB Entry DOI: 10.7270/Q23T9M7T
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)		BDBM50500220
PNG
(CHEMBL3745824)
Show SMILES [H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(N(C)CCS(O)(=O)=O)C1=O |r,t:18,22|
Show InChI InChI=1S/C24H35NO5S/c1-16-7-6-8-21-23(16,3)10-9-17(2)24(21,4)15-18-13-19(26)14-20(22(18)27)25(5)11-12-31(28,29)30/h13-14,17,21H,1,6-12,15H2,2-5H3,(H,28,29,30)/t17-,21+,23-,24+/m0/s1
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n/an/a>2.84E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 6538p sortase A expressed in Escherichia coli using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr b...

J Nat Prod 78: 2814-21 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00867
BindingDB Entry DOI: 10.7270/Q23T9M7T
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)		BDBM50500221
PNG
(CHEMBL3746844)
Show SMILES C[C@H]1CC[C@@]2(C)C(=C)CCC[C@]22C3=C(C[C@]12C)C(=O)C=C(NCCS(O)(=O)=O)C3=O |r,c:13,t:22|
Show InChI InChI=1S/C23H31NO5S/c1-14-6-5-8-23-19-16(13-22(23,4)15(2)7-9-21(14,23)3)18(25)12-17(20(19)26)24-10-11-30(27,28)29/h12,15,24H,1,5-11,13H2,2-4H3,(H,27,28,29)/t15-,21-,22+,23-/m0/s1
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n/an/a>2.95E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 6538p sortase A expressed in Escherichia coli using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr b...

J Nat Prod 78: 2814-21 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00867
BindingDB Entry DOI: 10.7270/Q23T9M7T
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)		BDBM50500219
PNG
(CHEMBL3746295)
Show SMILES CNC1=CC(=O)C2=C(C1=O)[C@@]13CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]3(C)C2 |r,c:6,t:2|
Show InChI InChI=1S/C22H29NO2/c1-13-7-6-9-22-18-15(17(24)11-16(23-5)19(18)25)12-21(22,4)14(2)8-10-20(13,22)3/h11,14,23H,1,6-10,12H2,2-5H3/t14-,20-,21+,22-/m0/s1
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n/an/a>3.77E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 6538p sortase A expressed in Escherichia coli using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr b...

J Nat Prod 78: 2814-21 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00867
BindingDB Entry DOI: 10.7270/Q23T9M7T
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)		BDBM50500218
PNG
(Arenarol)
Show SMILES [H][C@@]12CCCC(=C)[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)ccc1O |r|
Show InChI InChI=1S/C21H30O2/c1-14-6-5-7-19-20(14,3)11-10-15(2)21(19,4)13-16-12-17(22)8-9-18(16)23/h8-9,12,15,19,22-23H,1,5-7,10-11,13H2,2-4H3/t15-,19+,20-,21+/m0/s1
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n/an/a>4.07E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 6538p sortase A expressed in Escherichia coli using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr b...

J Nat Prod 78: 2814-21 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00867
BindingDB Entry DOI: 10.7270/Q23T9M7T
More data for this
Ligand-Target Pair
Sortase family protein


(Staphylococcus aureus)		BDBM50500222
PNG
(CHEMBL3746835)
Show SMILES C[C@H]1CC[C@@]2(C)C(=C)CCC[C@]22Oc3ccc(O)cc3C[C@]12C |r|
Show InChI InChI=1S/C21H28O2/c1-14-6-5-10-21-19(14,3)11-9-15(2)20(21,4)13-16-12-17(22)7-8-18(16)23-21/h7-8,12,15,22H,1,5-6,9-11,13H2,2-4H3/t15-,19-,20+,21-/m0/s1
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n/an/a>4.09E+5n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus ATCC 6538p sortase A expressed in Escherichia coli using dabcyl-QALPETGEE-edans as substrate incubated for 1 hr b...

J Nat Prod 78: 2814-21 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00867
BindingDB Entry DOI: 10.7270/Q23T9M7T
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%