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Compile Data Set for Download or QSAR

Found 220 hits of ic50 data for polymerid = 1026   
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
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481806
PNG
(CHEMBL5269135)
Show SMILES NS(=O)(=O)C1C=CC(NC(=O)CCCN2CCOCC2)C=C1 |c:5,21,(4.09,-27.1,;3.32,-25.77,;2.92,-24.27,;4.81,-25.36,;1.78,-25.76,;1.02,-27.09,;-.52,-27.09,;-1.3,-25.76,;-2.84,-25.77,;-3.61,-24.43,;-2.84,-23.1,;-5.15,-24.44,;-5.92,-23.1,;-7.46,-23.1,;-8.23,-21.77,;-7.45,-20.44,;-8.22,-19.11,;-9.76,-19.11,;-10.53,-20.44,;-9.76,-21.78,;-.52,-24.43,;1.02,-24.43,)|
Show InChI InChI=1S/C14H23N3O4S/c15-22(19,20)13-5-3-12(4-6-13)16-14(18)2-1-7-17-8-10-21-11-9-17/h3-6,12-13H,1-2,7-11H2,(H,16,18)(H2,15,19,20)
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n/an/a 0.310n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481809
PNG
(CHEMBL5268904)
Show SMILES COc1cc(\C=N\c2ccc(cc2)S(N)(=O)=O)ccc1C(C)=O
Show InChI InChI=1S/C16H16N2O4S/c1-11(19)15-8-3-12(9-16(15)22-2)10-18-13-4-6-14(7-5-13)23(17,20)21/h3-10H,1-2H3,(H2,17,20,21)/b18-10+
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More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481808
PNG
(CHEMBL5273284)
Show SMILES NS(=O)(=O)c1ccc(cc1)\N=C\C1=C(Cl)CCC=C1 |c:13,18|
Show InChI InChI=1S/C13H13ClN2O2S/c14-13-4-2-1-3-10(13)9-16-11-5-7-12(8-6-11)19(15,17)18/h1,3,5-9H,2,4H2,(H2,15,17,18)/b16-9+
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More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481807
PNG
(CHEMBL5291446)
Show SMILES NS(=O)(=O)C1C=CC(NC(=O)CCCCN2CCOCC2)C=C1 |c:5,22,(23.8,-27.71,;23.03,-26.38,;22.63,-24.88,;24.52,-25.97,;21.49,-26.38,;20.73,-27.7,;19.19,-27.7,;18.41,-26.38,;16.87,-26.38,;16.1,-25.05,;16.87,-23.71,;14.56,-25.05,;13.79,-23.72,;12.25,-23.72,;11.48,-22.39,;9.94,-22.39,;9.18,-21.05,;7.64,-21.05,;6.87,-22.38,;7.64,-23.72,;9.18,-23.72,;19.19,-25.04,;20.73,-25.04,)|
Show InChI InChI=1S/C15H25N3O4S/c16-23(20,21)14-6-4-13(5-7-14)17-15(19)3-1-2-8-18-9-11-22-12-10-18/h4-7,13-14H,1-3,8-12H2,(H,17,19)(H2,16,20,21)
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More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399411
PNG
(CHEMBL2178304 | PT405)
Show SMILES CCc1cc(O)c(Oc2ccccc2F)cc1F
Show InChI InChI=1S/C14H12F2O2/c1-2-9-7-12(17)14(8-11(9)16)18-13-6-4-3-5-10(13)15/h3-8,17H,2H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399407
PNG
(CHEMBL2178284 | MUT056399)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F
Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
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More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399407
PNG
(CHEMBL2178284 | MUT056399)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F
Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
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Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399407
PNG
(CHEMBL2178284 | MUT056399)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(N)=O)cc1F
Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
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Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399400
PNG
(CHEMBL2178291)
Show SMILES CCc1cc(O)c(Oc2cccnc2F)cc1F
Show InChI InChI=1S/C13H11F2NO2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3
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Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133668
PNG
(US8846711, 12 | US9051321, 12)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)OCc1cccs1
Show InChI InChI=1S/C19H19N3O3S/c23-17-5-4-14-8-13(9-20-19(14)21-17)3-6-18(24)22-10-15(11-22)25-12-16-2-1-7-26-16/h1-3,6-9,15H,4-5,10-12H2,(H,20,21,23)/b6-3+
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n/an/a 13n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481108
PNG
(CHEMBL566665)
Show SMILES CN(Cc1sc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)C3(CCN(C)CC3)Cc2c1
Show InChI InChI=1S/C27H30N4O2S/c1-18-21-6-4-5-7-22(21)34-23(18)17-31(3)24(32)9-8-19-14-20-15-27(10-12-30(2)13-11-27)26(33)29-25(20)28-16-19/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,28,29,33)/b9-8+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50052244
PNG
(CHEMBL1652621)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
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More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399404
PNG
(CHEMBL2178287 | US8623865, 1)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(=O)N2CCNC(=O)C2)cc1F
Show InChI InChI=1S/C19H18F2N2O4/c1-2-11-8-15(24)17(9-13(11)20)27-16-4-3-12(7-14(16)21)19(26)23-6-5-22-18(25)10-23/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,22,25)
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Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8736
PNG
((2E)-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naph...)
Show SMILES CN(Cc1c(C)n(C)c2c(C)cccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C24H26N4O2/c1-15-6-5-7-19-20(16(2)28(4)23(15)19)14-27(3)22(30)11-8-17-12-18-9-10-21(29)26-24(18)25-13-17/h5-8,11-13H,9-10,14H2,1-4H3,(H,25,26,29)/b11-8+
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n/an/a 20n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481112
PNG
(CHEMBL567711)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)C3(CCN(C)CC3)Cc2c1
Show InChI InChI=1S/C27H30N4O3/c1-18-21-6-4-5-7-22(21)34-23(18)17-31(3)24(32)9-8-19-14-20-15-27(10-12-30(2)13-11-27)26(33)29-25(20)28-16-19/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,28,29,33)/b9-8+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133671
PNG
(US8846711, 15 | US9051321, 15)
Show SMILES CCCCCOC1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C19H25N3O3/c1-2-3-4-9-25-16-12-22(13-16)18(24)8-5-14-10-15-6-7-17(23)21-19(15)20-11-14/h5,8,10-11,16H,2-4,6-7,9,12-13H2,1H3,(H,20,21,23)/b8-5+
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n/an/a 25n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481114
PNG
(CHEMBL566043)
Show SMILES CN(Cc1sc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)N(CCN3CCOCC3)Cc2c1
Show InChI InChI=1S/C27H31N5O3S/c1-19-22-5-3-4-6-23(22)36-24(19)18-30(2)25(33)8-7-20-15-21-17-32(27(34)29-26(21)28-16-20)10-9-31-11-13-35-14-12-31/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,28,29,34)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481113
PNG
(CHEMBL568359)
Show SMILES CCCOc1c(CN(C)C(=O)\C=C\c2cnc3NC(=O)C4(CCN(C)CC4)Cc3c2)cccc1OC
Show InChI InChI=1S/C28H36N4O4/c1-5-15-36-25-21(7-6-8-23(25)35-4)19-32(3)24(33)10-9-20-16-22-17-28(11-13-31(2)14-12-28)27(34)30-26(22)29-18-20/h6-10,16,18H,5,11-15,17,19H2,1-4H3,(H,29,30,34)/b10-9+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481109
PNG
(CHEMBL566666)
Show SMILES CN(Cc1sc2ccc(F)cc2c1C)C(=O)\C=C\c1cnc2NC(=O)C3(CCN(C)CC3)Cc2c1
Show InChI InChI=1S/C27H29FN4O2S/c1-17-21-13-20(28)5-6-22(21)35-23(17)16-32(3)24(33)7-4-18-12-19-14-27(8-10-31(2)11-9-27)26(34)30-25(19)29-15-18/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,29,30,34)/b7-4+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399405
PNG
(CHEMBL2178286 | US8623865, 2)
Show SMILES CCc1ccc(Oc2ccc(cc2F)C(=O)N2CCNC(=O)C2)c(O)c1
Show InChI InChI=1S/C19H19FN2O4/c1-2-12-3-5-17(15(23)9-12)26-16-6-4-13(10-14(16)20)19(25)22-8-7-21-18(24)11-22/h3-6,9-10,23H,2,7-8,11H2,1H3,(H,21,24)
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Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481092
PNG
(CHEMBL566655)
Show SMILES CN(Cc1sc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H21N3O2S/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399410
PNG
(CHEMBL2178305)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C#N)cc1F
Show InChI InChI=1S/C15H11F2NO2/c1-2-10-6-13(19)15(7-11(10)16)20-14-4-3-9(8-18)5-12(14)17/h3-7,19H,2H2,1H3
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n/an/a 31n/an/an/an/an/an/a



Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399412
PNG
(CHEMBL2178303 | PT411)
Show SMILES CCc1cc(O)c(Oc2ccccc2)cc1F
Show InChI InChI=1S/C14H13FO2/c1-2-10-8-13(16)14(9-12(10)15)17-11-6-4-3-5-7-11/h3-9,16H,2H2,1H3
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n/an/a 37n/an/an/an/an/an/a



Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133664
PNG
(US8846711, 8 | US9051321, 8)
Show SMILES CCCC1CCN(CC1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C19H25N3O2/c1-2-3-14-8-10-22(11-9-14)18(24)7-4-15-12-16-5-6-17(23)21-19(16)20-13-15/h4,7,12-14H,2-3,5-6,8-11H2,1H3,(H,20,21,23)/b7-4+
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n/an/a 41n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399409
PNG
(CHEMBL2178282)
Show SMILES CCc1ccc(Oc2ccc(cc2)C(=O)CCCO)c(O)c1
Show InChI InChI=1S/C18H20O4/c1-2-13-5-10-18(17(21)12-13)22-15-8-6-14(7-9-15)16(20)4-3-11-19/h5-10,12,19,21H,2-4,11H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481111
PNG
(CHEMBL566647)
Show SMILES CN(Cc1sc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)C3(CCNCC3)Cc2c1
Show InChI InChI=1S/C26H28N4O2S/c1-17-20-5-3-4-6-21(20)33-22(17)16-30(2)23(31)8-7-18-13-19-14-26(9-11-27-12-10-26)25(32)29-24(19)28-15-18/h3-8,13,15,27H,9-12,14,16H2,1-2H3,(H,28,29,32)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481110
PNG
(CHEMBL586043)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)C3(CCNCC3)Cc2c1
Show InChI InChI=1S/C26H28N4O3/c1-17-20-5-3-4-6-21(20)33-22(17)16-30(2)23(31)8-7-18-13-19-14-26(9-11-27-12-10-26)25(32)29-24(19)28-15-18/h3-8,13,15,27H,9-12,14,16H2,1-2H3,(H,28,29,32)/b8-7+
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n/an/a 49n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133673
PNG
(US8846711, 17 | US9051321, 17)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)OCc1ccccc1
Show InChI InChI=1S/C21H21N3O3/c25-19-8-7-17-10-16(11-22-21(17)23-19)6-9-20(26)24-12-18(13-24)27-14-15-4-2-1-3-5-15/h1-6,9-11,18H,7-8,12-14H2,(H,22,23,25)/b9-6+
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n/an/a 50n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8734
PNG
((2E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3...)
Show SMILES CN(Cc1c(C)[nH]c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H22N4O2/c1-14-18(17-5-3-4-6-19(17)24-14)13-26(2)21(28)10-7-15-11-16-8-9-20(27)25-22(16)23-12-15/h3-7,10-12,24H,8-9,13H2,1-2H3,(H,23,25,27)/b10-7+
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n/an/a 50n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8732
PNG
((2E)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H22N4O2/c1-25(14-18-12-16-5-3-4-6-19(16)26(18)2)21(28)10-7-15-11-17-8-9-20(27)24-22(17)23-13-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8732
PNG
((2E)-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]-3...)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H22N4O2/c1-25(14-18-12-16-5-3-4-6-19(16)26(18)2)21(28)10-7-15-11-17-8-9-20(27)24-22(17)23-13-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24,27)/b10-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399402
PNG
(CHEMBL2178289)
Show SMILES CCc1cc(O)c(Oc2cccnc2N)cc1F
Show InChI InChI=1S/C13H13FN2O2/c1-2-8-6-10(17)12(7-9(8)14)18-11-4-3-5-16-13(11)15/h3-7,17H,2H2,1H3,(H2,15,16)
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Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133676
PNG
(US8846711, 20 | US9051321, 20)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CC(C1)OCc1nccs1
Show InChI InChI=1S/C18H18N4O3S/c23-15-3-2-13-7-12(8-20-18(13)21-15)1-4-17(24)22-9-14(10-22)25-11-16-19-5-6-26-16/h1,4-8,14H,2-3,9-11H2,(H,20,21,23)/b4-1+
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n/an/a 57n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 59n/an/an/an/an/an/a



Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8735
PNG
((2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-meth...)
Show SMILES CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+
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n/an/a 60n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133681
PNG
(US8846711, 25 | US8846711, 26 | US9051321, 25)
Show SMILES COC(=O)C1Cc2cc(\C=C\C(=O)N3CCC(COc4ccc(F)cc4)CC3)cnc2NC1=O
Show InChI InChI=1S/C25H26FN3O5/c1-33-25(32)21-13-18-12-17(14-27-23(18)28-24(21)31)2-7-22(30)29-10-8-16(9-11-29)15-34-20-5-3-19(26)4-6-20/h2-7,12,14,16,21H,8-11,13,15H2,1H3,(H,27,28,31)/b7-2+
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n/an/a 60n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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n/an/a 70n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

J Med Chem 45: 3246-56 (2002)


Article DOI: 10.1021/jm020050+
BindingDB Entry DOI: 10.7270/Q2J38QQR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

J Med Chem 46: 1627-35 (2003)


Article DOI: 10.1021/jm0204035
BindingDB Entry DOI: 10.7270/Q2DB8018
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50481107
PNG
(CHEMBL565827)
Show SMILES CCCOc1c(CN(C)C(=O)\C=C\c2cnc3NC(=O)C4(CCNCC4)Cc3c2)cccc1OC
Show InChI InChI=1S/C27H34N4O4/c1-4-14-35-24-20(6-5-7-22(24)34-3)18-31(2)23(32)9-8-19-15-21-16-27(10-12-28-13-11-27)26(33)30-25(21)29-17-19/h5-9,15,17,28H,4,10-14,16,18H2,1-3H3,(H,29,30,33)/b9-8+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI

Bioorg Med Chem Lett 19: 5355-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.129
BindingDB Entry DOI: 10.7270/Q21G0Q2B
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM9913
PNG
(US8846711, 26 | US9051321, 27)
Show SMILES NC(=O)C1Cc2cc(\C=C\C(=O)N3CCC(COc4ccc(F)cc4)CC3)cnc2NC1=O
Show InChI InChI=1S/C24H25FN4O4/c25-18-2-4-19(5-3-18)33-14-15-7-9-29(10-8-15)21(30)6-1-16-11-17-12-20(22(26)31)24(32)28-23(17)27-13-16/h1-6,11,13,15,20H,7-10,12,14H2,(H2,26,31)(H,27,28,32)/b6-1+
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n/an/a 78n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50123843
PNG
(CHEMBL3623427)
Show SMILES Cc1ccc(Oc2cn(C)c(COc3ccccc3)cc2=O)c(C)c1
Show InChI InChI=1S/C21H21NO3/c1-15-9-10-20(16(2)11-15)25-21-13-22(3)17(12-19(21)23)14-24-18-7-5-4-6-8-18/h4-13H,14H2,1-3H3
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n/an/a 80n/an/an/an/an/an/a



The Catholic University of Korea

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectro...

Bioorg Med Chem Lett 25: 4481-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.077
BindingDB Entry DOI: 10.7270/Q2154JV0
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133683
PNG
(US8846711, 28 | US9051321, 28)
Show SMILES OCC1Cc2cc(\C=C\C(=O)N3CCC(COc4ccc(F)cc4)CC3)cnc2NC1=O
Show InChI InChI=1S/C24H26FN3O4/c25-20-2-4-21(5-3-20)32-15-16-7-9-28(10-8-16)22(30)6-1-17-11-18-12-19(14-29)24(31)27-23(18)26-13-17/h1-6,11,13,16,19,29H,7-10,12,14-15H2,(H,26,27,31)/b6-1+
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n/an/a 81n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50399406
PNG
(CHEMBL2178285)
Show SMILES CCc1cc(O)c(Oc2ccc(cc2F)C(=O)NC)cc1F
Show InChI InChI=1S/C16H15F2NO3/c1-3-9-7-13(20)15(8-11(9)17)22-14-5-4-10(6-12(14)18)16(21)19-2/h4-8,20H,3H2,1-2H3,(H,19,21)
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n/an/a 82n/an/an/an/an/an/a



Mutabilis

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus recombinant FabI using trans-2-octenoyl N-acetylcysteamine thioester as substrate preincubated for 60 mins

J Med Chem 55: 9914-28 (2012)


Article DOI: 10.1021/jm301113w
BindingDB Entry DOI: 10.7270/Q2H99699
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50123848
PNG
(CHEMBL3623422)
Show SMILES Cc1cc(Cl)ccc1Oc1cn(C)c(COc2ccccc2)cc1=O
Show InChI InChI=1S/C20H18ClNO3/c1-14-10-15(21)8-9-19(14)25-20-12-22(2)16(11-18(20)23)13-24-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3
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The Catholic University of Korea

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectro...

Bioorg Med Chem Lett 25: 4481-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.077
BindingDB Entry DOI: 10.7270/Q2154JV0
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8767
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 3 | 4-({9-[(...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
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n/an/a 110n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8767
PNG
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 3 | 4-({9-[(...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1
Show InChI InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
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n/an/a 110n/an/an/an/a6.530



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM50123853
PNG
(CHEMBL3623417)
Show SMILES Cn1cc(Oc2ccc(Cl)cc2Cl)c(=O)cc1COc1ccccc1
Show InChI InChI=1S/C19H15Cl2NO3/c1-22-11-19(25-18-8-7-13(20)9-16(18)21)17(23)10-14(22)12-24-15-5-3-2-4-6-15/h2-11H,12H2,1H3
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n/an/a 120n/an/an/an/an/an/a



The Catholic University of Korea

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectro...

Bioorg Med Chem Lett 25: 4481-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.077
BindingDB Entry DOI: 10.7270/Q2154JV0
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM133666
PNG
(US8846711, 10 | US9051321, 10)
Show SMILES O=C(\C=C\c1cnc2NC(=O)CCc2c1)N1CCC(C1)Oc1ccccc1
Show InChI InChI=1S/C21H21N3O3/c25-19-8-7-16-12-15(13-22-21(16)23-19)6-9-20(26)24-11-10-18(14-24)27-17-4-2-1-3-5-17/h1-6,9,12-13,18H,7-8,10-11,14H2,(H,22,23,25)/b9-6+
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n/an/a 120n/an/an/an/a6.525



Fab Pharma S.A.S.

US Patent


Assay Description
Compound inhibitory activity of FabI enzyme is measured in vitro by the IC5 so determination using a fluorescence based assay.The protein FabI from S...

US Patent US8846711 (2014)


BindingDB Entry DOI: 10.7270/Q2QN65FV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8786
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 30 | 2-({9-...)
Show SMILES Cc1ccc(C(=O)N2CCc3c(C2)n(Cc2ccc(O)cc2)c2ccccc32)c(O)c1
Show InChI InChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3
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n/an/a 120n/an/an/an/an/a30



GlaxoSmithKline



Assay Description
Assays were carried out in half-area, 96-well microtiter plates. Compounds were evaluated in assay mixtures containing components specific for each e...

Bioorg Med Chem Lett 11: 2241-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00405-x
BindingDB Entry DOI: 10.7270/Q24X5610
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI


(Staphylococcus aureus)		BDBM8786
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 30 | 2-({9-...)
Show SMILES Cc1ccc(C(=O)N2CCc3c(C2)n(Cc2ccc(O)cc2)c2ccccc32)c(O)c1
Show InChI InChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3
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n/an/a 120n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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