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Compile Data Set for Download or QSAR

Found 135 hits of ic50 for UniProtKB: P0AEK4   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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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n/an/a 0.400n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		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 0.700n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		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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n/an/a 1.80n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		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 Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		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 5n/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8

J Nat Prod 76: 1064-70 (2013)


Article DOI: 10.1021/np400083k
BindingDB Entry DOI: 10.7270/Q2S75K77
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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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n/an/a 7n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		BDBM50481103
PNG
(CHEMBL583197)
Show SMILES CN(Cc1sc2ccccc2c1C)C(=O)\C=C\c1cnc2NCCNCc2c1
Show InChI InChI=1S/C22H24N4OS/c1-15-18-5-3-4-6-19(18)28-20(15)14-26(2)21(27)8-7-16-11-17-13-23-9-10-24-22(17)25-12-16/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,24,25)/b8-7+
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n/an/a 9n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50594237
PNG
(CHEMBL5190373)
Show SMILES Cl.CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)[C@H](N)CCc2c1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00123
BindingDB Entry DOI: 10.7270/Q2B56PRV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50594238
PNG
(CHEMBL5205550)
Show SMILES Cl.CN(Cc1sc2ccccc2c1C)C(=O)\C=C\c1cnc2CC(=O)[C@H](N)CCc2c1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00123
BindingDB Entry DOI: 10.7270/Q2B56PRV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50594241
PNG
(CHEMBL5196531)
Show SMILES CN(Cc1c(C)oc2c(N)cccc12)C(=O)\C=C\c1cnc2NC(=O)C(CCc2c1)N1CCCC1
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00123
BindingDB Entry DOI: 10.7270/Q2B56PRV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50594239
PNG
(CHEMBL5200486)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)[C@@H](CCc2c1)N1CCCC1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00123
BindingDB Entry DOI: 10.7270/Q2B56PRV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50594236
PNG
(CHEMBL5190472)
Show SMILES Cl.CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)[C@H](N)CNc2c1 |r|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00123
BindingDB Entry DOI: 10.7270/Q2B56PRV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50594240
PNG
(CHEMBL5202156)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)[C@@H]1CNc2cc(\C=C\C(=O)N(C)Cc3oc4ccccc4c3C)cnc2NC1=O |r|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00123
BindingDB Entry DOI: 10.7270/Q2B56PRV
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481102
PNG
(CHEMBL567520)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NCCCNc2c1
Show InChI InChI=1S/C22H24N4O2/c1-15-17-6-3-4-7-19(17)28-20(15)14-26(2)21(27)9-8-16-12-18-22(25-13-16)24-11-5-10-23-18/h3-4,6-9,12-13,23H,5,10-11,14H2,1-2H3,(H,24,25)/b9-8+
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n/an/a 12n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481105
PNG
(CHEMBL567313)
Show SMILES CN(Cc1sc2ccccc2c1C)C(=O)\C=C\c1cnc2NCCCNc2c1
Show InChI InChI=1S/C22H24N4OS/c1-15-17-6-3-4-7-19(17)28-20(15)14-26(2)21(27)9-8-16-12-18-22(25-13-16)24-11-5-10-23-18/h3-4,6-9,12-13,23H,5,10-11,14H2,1-2H3,(H,24,25)/b9-8+
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n/an/a 14n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481097
PNG
(CHEMBL565647)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NCCNCc2c1
Show InChI InChI=1S/C22H24N4O2/c1-15-18-5-3-4-6-19(18)28-20(15)14-26(2)21(27)8-7-16-11-17-13-23-9-10-24-22(17)25-12-16/h3-8,11-12,23H,9-10,13-14H2,1-2H3,(H,24,25)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481100
PNG
(CHEMBL576646)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NCCCNCc2c1
Show InChI InChI=1S/C23H26N4O2/c1-16-19-6-3-4-7-20(19)29-21(16)15-27(2)22(28)9-8-17-12-18-14-24-10-5-11-25-23(18)26-13-17/h3-4,6-9,12-13,24H,5,10-11,14-15H2,1-2H3,(H,25,26)/b9-8+
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n/an/a 16n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481106
PNG
(CHEMBL571088)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)C3(CCNCC3)Cc2c1
Show InChI InChI=1S/C26H29N5O2/c1-30(17-21-14-19-5-3-4-6-22(19)31(21)2)23(32)8-7-18-13-20-15-26(9-11-27-12-10-26)25(33)29-24(20)28-16-18/h3-8,13-14,16,27H,9-12,15,17H2,1-2H3,(H,28,29,33)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		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 Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		BDBM50481094
PNG
(CHEMBL567931)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCNc2c1
Show InChI InChI=1S/C22H22N4O3/c1-14-16-5-3-4-6-18(16)29-19(14)13-26(2)21(28)8-7-15-11-17-22(24-12-15)25-20(27)9-10-23-17/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,24,25,27)/b8-7+
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n/an/a 25n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481101
PNG
(CHEMBL567084)
Show SMILES CN(Cc1sc2ccc(F)cc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCNc2c1
Show InChI InChI=1S/C22H21FN4O2S/c1-13-16-10-15(23)4-5-18(16)30-19(13)12-27(2)21(29)6-3-14-9-17-22(25-11-14)26-20(28)7-8-24-17/h3-6,9-11,24H,7-8,12H2,1-2H3,(H,25,26,28)/b6-3+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481096
PNG
(CHEMBL567710)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CNCc2c1
Show InChI InChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)29-19(14)13-26(2)21(28)8-7-15-9-16-11-23-12-20(27)25-22(16)24-10-15/h3-10,23H,11-13H2,1-2H3,(H,24,25,27)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481098
PNG
(CHEMBL567311)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NCCC(=O)NCc2c1
Show InChI InChI=1S/C23H24N4O3/c1-15-18-5-3-4-6-19(18)30-20(15)14-27(2)22(29)8-7-16-11-17-13-25-21(28)9-10-24-23(17)26-12-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,26)(H,25,28)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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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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 [NADH] FabI


(Escherichia coli)		BDBM50481099
PNG
(CHEMBL570866)
Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NCC(=O)NCc2c1
Show InChI InChI=1S/C22H22N4O3/c1-14-17-5-3-4-6-18(17)29-19(14)13-26(2)21(28)8-7-15-9-16-11-23-20(27)12-25-22(16)24-10-15/h3-10H,11-13H2,1-2H3,(H,23,27)(H,24,25)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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 Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		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 [NADH] FabI


(Escherichia coli)		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 [NADH] FabI


(Escherichia coli)		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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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 [NADH] FabI


(Escherichia coli)		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 Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8733
PNG
((2E)-N-methyl-N-[(1-methyl-1H-indol-3-yl)methyl]-3...)
Show SMILES CN(Cc1cn(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1
Show InChI InChI=1S/C22H22N4O2/c1-25-13-17(18-5-3-4-6-19(18)25)14-26(2)21(28)10-7-15-11-16-8-9-20(27)24-22(16)23-12-15/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		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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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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 [NADH] FabI


(Escherichia coli)		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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Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481093
PNG
(CHEMBL566443)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)CCNc2c1
Show InChI InChI=1S/C22H23N5O2/c1-26(14-17-12-16-5-3-4-6-19(16)27(17)2)21(29)8-7-15-11-18-22(24-13-15)25-20(28)9-10-23-18/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,24,25,28)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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 Escherichia coli FabI assessed as effect on NAD(P)H consumption

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 [NADH] FabI


(Escherichia coli)		BDBM50123812
PNG
(CHEMBL3623402)
Show SMILES Cc1cc(Cl)ccc1Oc1coc(\C=C\c2ccc[nH]2)cc1=O
Show InChI InChI=1S/C18H14ClNO3/c1-12-9-13(19)4-7-17(12)23-18-11-22-15(10-16(18)21)6-5-14-3-2-8-20-14/h2-11,20H,1H3/b6-5+
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Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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 Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481095
PNG
(CHEMBL567910)
Show SMILES CN(Cc1cc2ccccc2n1C)C(=O)\C=C\c1cnc2NC(=O)CNCc2c1
Show InChI InChI=1S/C22H23N5O2/c1-26(14-18-10-16-5-3-4-6-19(16)27(18)2)21(29)8-7-15-9-17-12-23-13-20(28)25-22(17)24-11-15/h3-11,23H,12-14H2,1-2H3,(H,24,25,28)/b8-7+
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Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481813
PNG
(CHEMBL5274978)
Show SMILES NS(=O)(=O)c1ccc(C\N=C\c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C14H13N3O4S/c15-22(20,21)14-7-3-12(4-8-14)10-16-9-11-1-5-13(6-2-11)17(18)19/h1-9H,10H2,(H2,15,20,21)/b16-9+
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Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50123849
PNG
(CHEMBL3623421)
Show SMILES Cc1cc(Cl)ccc1Oc1c[nH]c(COc2ccccc2)cc1=O
Show InChI InChI=1S/C19H16ClNO3/c1-13-9-14(20)7-8-18(13)24-19-11-21-15(10-17(19)22)12-23-16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H,21,22)
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Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481814
PNG
(CHEMBL5276897)
Show SMILES NS(=O)(=O)c1ccc(C\N=C\c2ccccc2Cl)cc1
Show InChI InChI=1S/C14H13ClN2O2S/c15-14-4-2-1-3-12(14)10-17-9-11-5-7-13(8-6-11)20(16,18)19/h1-8,10H,9H2,(H2,16,18,19)/b17-10+
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Citation and Details
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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...

Bioorg Med Chem Lett 11: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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 [NADH] FabI


(Escherichia coli)		BDBM50481811
PNG
(CHEMBL5268765)
Show SMILES CS(=O)(=O)\N=C\C1=C(O)CCC=C1 |c:6,11|
Show InChI InChI=1S/C8H11NO3S/c1-13(11,12)9-6-7-4-2-3-5-8(7)10/h2,4,6,10H,3,5H2,1H3/b9-6+
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n/an/a 430n/an/an/an/an/an/a


TBA



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


(Escherichia coli)		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 430n/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		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50481104
PNG
(CHEMBL566654)
Show SMILES CN(Cc1[nH]c2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCNc2c1
Show InChI InChI=1S/C22H23N5O2/c1-14-16-5-3-4-6-17(16)25-19(14)13-27(2)21(29)8-7-15-11-18-22(24-12-15)26-20(28)9-10-23-18/h3-8,11-12,23,25H,9-10,13H2,1-2H3,(H,24,26,28)/b8-7+
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n/an/a 840n/an/an/an/an/an/a



Affinium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabI

Bioorg Med Chem Lett 19: 5359-62 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.094
BindingDB Entry DOI: 10.7270/Q2571FT3
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		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 900n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli enoyl-ACP reductase FabI

Bioorg Med Chem 15: 7325-36 (2007)


Article DOI: 10.1016/j.bmc.2007.08.050
BindingDB Entry DOI: 10.7270/Q25T3MBH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM8748
PNG
(1-[(4-phenylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)
Show SMILES C(c1ccc(cc1)-c1ccccc1)n1cnc(c1)-c1ccsc1
Show InChI InChI=1S/C20H16N2S/c1-2-4-17(5-3-1)18-8-6-16(7-9-18)12-22-13-20(21-15-22)19-10-11-23-14-19/h1-11,13-15H,12H2
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n/an/a 1.18E+3n/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: 2061-5 (2001)


Article DOI: 10.1016/s0960-894x(01)00404-8
BindingDB Entry DOI: 10.7270/Q28P5XQG
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI


(Escherichia coli)		BDBM50269745
PNG
(CHEMBL463175 | Cephalochromin | cid_160115)
Show SMILES CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12 |(9.64,-2.77,;8.31,-2,;8.3,-.45,;6.96,.33,;6.95,1.87,;5.62,-.45,;5.62,-2.01,;6.96,-2.78,;4.29,-2.78,;2.96,-2.01,;1.63,-2.79,;.29,-2.02,;-1.04,-2.79,;.29,-.47,;1.62,.3,;1.62,1.84,;2.96,-.47,;4.28,.31,;4.28,1.85,;1.63,-4.32,;2.96,-5.08,;4.29,-4.31,;2.97,-6.62,;1.64,-7.4,;1.64,-8.94,;.3,-6.63,;-1.02,-7.4,;-1.02,-8.94,;-2.35,-6.64,;-3.67,-7.42,;-3.66,-8.96,;-5.01,-6.65,;-5.01,-5.12,;-6.35,-4.35,;-3.68,-4.35,;-2.36,-5.1,;-1.03,-4.33,;.3,-5.1,)|
Show InChI InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3
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n/an/a 1.80E+3n/an/an/an/an/an/a


TBA



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


(Escherichia coli)		BDBM8775
PNG
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 19 | 4-({2-...)
Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H22N2O2/c28-20-12-10-18(11-13-20)16-27-23-9-5-4-8-21(23)22-14-15-26(17-24(22)27)25(29)19-6-2-1-3-7-19/h1-13,28H,14-17H2
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n/an/a 2.70E+3n/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
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