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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'tasdemir' and Initial = 'd'   
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


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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40n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50220547
PNG
(4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-ami...)
Show SMILES Nc1ncc(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 |w:6.6|
Show InChI InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)
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400n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FabI in presence of variable crotonyl-coA level


Bioorg Med Chem 15: 6834-45 (2007)


Article DOI: 10.1016/j.bmc.2007.07.032
BindingDB Entry DOI: 10.7270/Q2VQ32DZ
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50220547
PNG
(4,5-Dibromo-1H-pyrrole-2-carboxylic acid [3-(2-ami...)
Show SMILES Nc1ncc(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 |w:6.6|
Show InChI InChI=1S/C11H11Br2N5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h1-2,4-5,18H,3H2,(H,15,19)(H3,14,16,17)
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800n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum FabI in presence of variable NADH levels


Bioorg Med Chem 15: 6834-45 (2007)


Article DOI: 10.1016/j.bmc.2007.07.032
BindingDB Entry DOI: 10.7270/Q2VQ32DZ
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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800n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG in presence of NADPH


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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1.80E+3n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG in presence of acetoacetyl-CoA


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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2.10E+3n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-[acyl-carrier-protein] reductase [NADH]


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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2.10E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis inhA


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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2.58E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Plasmodium falciparum FabI using NADH as cofactor by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG in presence of NADPH


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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2.80E+3n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-ACP reductase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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2.90E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Plasmodium falciparum FabI using crotonyl-CoA as substrate by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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4.80E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Competitive inhibition of Plasmodium falciparum FabZ using crotonyl-CoA as substrate by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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6.00E+3n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Plasmodium falciparum FabG using NADH as cofactor by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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6.40E+3n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG in presence of acetoacetyl-CoA


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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1.15E+4n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50329257
PNG
(2-Hexadecynoic acid | CHEMBL1269411)
Show SMILES CCCCCCCCCCCCCCC#CC(O)=O
Show InChI InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-14H2,1H3,(H,18,19)
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1.43E+4n/an/an/an/an/an/an/an/a



University of London

Curated by ChEMBL


Assay Description
Competitive inhibition of Plasmodium falciparum FabG using acetoacetyl-CoA as substrate by Michaelis-Menten steady state analysis


Bioorg Med Chem 18: 7475-85 (2010)


Article DOI: 10.1016/j.bmc.2010.08.055
BindingDB Entry DOI: 10.7270/Q25Q4WB5
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of MEK1 phosphorylation by activated human recombinant Raf


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50059889
PNG
((staurosporine)3-methoxy-2-methyl-4-methylamino-(2...)
Show SMILES CN[C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
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)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50108776
PNG
(4-(2-Amino-5-oxo-3,5-dihydro-imidazol-4-ylidene)-2...)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:3.3,t:1|
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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n/an/a 6n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM7491
PNG
((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...)
Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:7.19,t:1|
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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n/an/a 9n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Enoyl-acyl carrier reductase


(Plasmodium falciparum)
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 49n/an/an/an/a7.4n/a



Bombay College of Pharmacy



Assay Description
Inhibition assay using pfENR.


Chem Biol Drug Des 81: 715-29 (2013)


Article DOI: 10.1111/cbdd.12118
BindingDB Entry DOI: 10.7270/Q2FJ2FDP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50153015
PNG
((-)-Epicatechin-3-gallate | (-)-epicatechin 3-O-ga...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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n/an/a 300n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 400n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM50153015
PNG
((-)-Epicatechin-3-gallate | (-)-epicatechin 3-O-ga...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM50070942
PNG
((-)-Epigallocatechin gallate | (-)-Epigallocatechi...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
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n/an/a 400n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50236531
PNG
((-)-gallocatechin gallate | (2R,3S)-5,7-dihydroxy-...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50108774
PNG
(2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,...)
Show SMILES Brc1cc2c([nH]1)C(=O)NCCC2=O
Show InChI InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13)
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n/an/a 539n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM50236531
PNG
((-)-gallocatechin gallate | (2R,3S)-5,7-dihydroxy-...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
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n/an/a 600n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50363645
PNG
(DEBROMOHYMENIALDISINE)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]ccc12 |w:7.8,t:1|
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 824n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50135169
PNG
((-)-Catechin gallate | (2S,3R)-2-(3,4-dihydroxyphe...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7457
PNG
(2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50153015
PNG
((-)-Epicatechin-3-gallate | (-)-epicatechin 3-O-ga...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM50236531
PNG
((-)-gallocatechin gallate | (2R,3S)-5,7-dihydroxy-...)
Show SMILES Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](Oc2c1)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM59117
PNG
(CHEMBL151430 | Hymenialdisine, 11b)
Show SMILES Nc1ncc([nH]1)C1CCNC(=O)c2[nH]c(Br)c(Br)c12
Show InChI InChI=1S/C11H11Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h3-4,18H,1-2H2,(H,15,19)(H3,14,16,17)
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n/an/a 1.29E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Enoyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabI


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-hydroxyacyl-[acyl-carrier-protein] dehydratase


(Plasmodium falciparum)
BDBM7457
PNG
(2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1ccc2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabZ


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
3-oxoacyl-acyl-carrier protein reductase


(Plasmodium falciparum)
BDBM26658
PNG
(2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...)
Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of FabG


J Med Chem 49: 3345-53 (2006)


Article DOI: 10.1021/jm0600545
BindingDB Entry DOI: 10.7270/Q2639QJS
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM59117
PNG
(CHEMBL151430 | Hymenialdisine, 11b)
Show SMILES Nc1ncc([nH]1)C1CCNC(=O)c2[nH]c(Br)c(Br)c12
Show InChI InChI=1S/C11H11Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h3-4,18H,1-2H2,(H,15,19)(H3,14,16,17)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of MEK1 phosphorylation by activated human recombinant Raf


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50108776
PNG
(4-(2-Amino-5-oxo-3,5-dihydro-imidazol-4-ylidene)-2...)
Show SMILES NC1=NC(C(=O)N1)=C1CCNC(=O)c2[nH]c(Br)cc12 |w:3.3,t:1|
Show InChI InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of MEK1 phosphorylation by activated human recombinant Raf


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50108773
PNG
(4,5-Dibromo-1H-pyrrole-2-carboxylic acid amide | 4...)
Show SMILES NC(=O)c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50108773
PNG
(4,5-Dibromo-1H-pyrrole-2-carboxylic acid amide | 4...)
Show SMILES NC(=O)c1cc(Br)c(Br)[nH]1
Show InChI InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of MEK1 phosphorylation by activated human recombinant Raf


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50108774
PNG
(2-Bromo-6,7-dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,...)
Show SMILES Brc1cc2c([nH]1)C(=O)NCCC2=O
Show InChI InChI=1S/C8H7BrN2O2/c9-6-3-4-5(12)1-2-10-8(13)7(4)11-6/h3,11H,1-2H2,(H,10,13)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of MEK1 phosphorylation by activated human recombinant Raf


J Med Chem 45: 529-32 (2002)


BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
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