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Compile Data Set for Download or QSAR

Found 25 hits with Last Name = 'ahmed' and Initial = 'w'   
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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 0.0300n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasmepsin 2


(Plasmodium falciparum)
BDBM50377588
PNG
(CHEMBL257594)
Show SMILES Cc1ccc2c(NNC(=O)c3ccccc3O)c3ccccc3nc2c1C
Show InChI InChI=1S/C22H19N3O2/c1-13-11-12-17-20(14(13)2)23-18-9-5-3-7-15(18)21(17)24-25-22(27)16-8-4-6-10-19(16)26/h3-12,26H,1-2H3,(H,23,24)(H,25,27)
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n/an/a 0.130n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay


Bioorg Med Chem Lett 18: 3011-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.060
BindingDB Entry DOI: 10.7270/Q2TT4RV5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50377588
PNG
(CHEMBL257594)
Show SMILES Cc1ccc2c(NNC(=O)c3ccccc3O)c3ccccc3nc2c1C
Show InChI InChI=1S/C22H19N3O2/c1-13-11-12-17-20(14(13)2)23-18-9-5-3-7-15(18)21(17)24-25-22(27)16-8-4-6-10-19(16)26/h3-12,26H,1-2H3,(H,23,24)(H,25,27)
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n/an/a 0.5n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET assay


Bioorg Med Chem Lett 18: 3011-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.060
BindingDB Entry DOI: 10.7270/Q2TT4RV5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a 0.550n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET assay


Bioorg Med Chem Lett 18: 3011-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.060
BindingDB Entry DOI: 10.7270/Q2TT4RV5
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a 0.680n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay


Bioorg Med Chem Lett 18: 3011-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.060
BindingDB Entry DOI: 10.7270/Q2TT4RV5
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50062329
PNG
(CHEMBL3397276)
Show SMILES Clc1cc(Nc2ncnc3ccc(NC4=NC[C@@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
Show InChI InChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM50062292
PNG
(CHEMBL3397275)
Show SMILES Clc1cc(Nc2ncnc3ccc(NC4=NC[C@H](COc5ccccc5)O4)cc23)ccc1OCc1nccs1
Show InChI InChI=1S/C28H23ClN6O3S/c29-23-13-19(7-9-25(23)37-16-26-30-10-11-39-26)34-27-22-12-18(6-8-24(22)32-17-33-27)35-28-31-14-21(38-28)15-36-20-4-2-1-3-5-20/h1-13,17,21H,14-16H2,(H,31,35)(H,32,33,34)/t21-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50377587
PNG
(CHEMBL404394)
Show SMILES Cc1cccc(c1)C(=O)NNc1c2ccccc2nc2c(C)c(C)ccc12
Show InChI InChI=1S/C23H21N3O/c1-14-7-6-8-17(13-14)23(27)26-25-22-18-9-4-5-10-20(18)24-21-16(3)15(2)11-12-19(21)22/h4-13H,1-3H3,(H,24,25)(H,26,27)
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n/an/a 4n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay


Bioorg Med Chem Lett 18: 3011-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.060
BindingDB Entry DOI: 10.7270/Q2TT4RV5
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50377587
PNG
(CHEMBL404394)
Show SMILES Cc1cccc(c1)C(=O)NNc1c2ccccc2nc2c(C)c(C)ccc12
Show InChI InChI=1S/C23H21N3O/c1-14-7-6-8-17(13-14)23(27)26-25-22-18-9-4-5-10-20(18)24-21-16(3)15(2)11-12-19(21)22/h4-13H,1-3H3,(H,24,25)(H,26,27)
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n/an/a 9n/an/an/an/an/an/a



University of Karachi

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET assay


Bioorg Med Chem Lett 18: 3011-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.02.060
BindingDB Entry DOI: 10.7270/Q2TT4RV5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448067
PNG
(CHEMBL3115730)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc(C)nc3-c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C26H28N2O4/c1-16-27-25-18(13-17-9-11-21(29-2)23(14-17)31-4)7-6-8-20(25)26(28-16)19-10-12-22(30-3)24(15-19)32-5/h9-15H,6-8H2,1-5H3/b18-13+
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n/an/a 100n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448066
PNG
(CHEMBL3115731)
Show SMILES COc1cc(\C=C2/CCCc3c2nc(C)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C28H32N2O6/c1-16-29-25-18(11-17-12-21(31-2)27(35-6)22(13-17)32-3)9-8-10-20(25)26(30-16)19-14-23(33-4)28(36-7)24(15-19)34-5/h11-15H,8-10H2,1-7H3/b18-11+
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n/an/a 500n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM233139
PNG
(2-Nitrobenzohydrazide | Mr-I-53b)
Show SMILES NNC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM233141
PNG
(1,2-Diphenylhydrazine | Mr-II-10)
Show SMILES N(Nc1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H
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n/an/a 1.05E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM233138
PNG
(Butanohydrazide | Mr-I-33)
Show SMILES CCCC(=O)NN
Show InChI InChI=1S/C4H10N2O/c1-2-3-4(7)6-5/h2-3,5H2,1H3,(H,6,7)
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n/an/a 1.25E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM233139
PNG
(2-Nitrobenzohydrazide | Mr-I-53b)
Show SMILES NNC(=O)c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C7H7N3O3/c8-9-7(11)5-3-1-2-4-6(5)10(12)13/h1-4H,8H2,(H,9,11)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM233140
PNG
(2-Nitrobenzohydrazide | Mr-I-179)
Show SMILES NNC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)
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n/an/a 1.35E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM233138
PNG
(Butanohydrazide | Mr-I-33)
Show SMILES CCCC(=O)NN
Show InChI InChI=1S/C4H10N2O/c1-2-3-4(7)6-5/h2-3,5H2,1H3,(H,6,7)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM233142
PNG
(1,2-Dipyridinylhydrazine | Mr-II-80)
Show SMILES N(Nc1ccncc1)c1ccncc1
Show InChI InChI=1S/C10H10N4/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H,(H,11,13)(H,12,14)
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n/an/a 1.45E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50001676
PNG
(CHEMBL3237776 | Mr-I-27)
Show SMILES COc1ccccc1C(=O)NN
Show InChI InChI=1S/C8H10N2O2/c1-12-7-5-3-2-4-6(7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM233140
PNG
(2-Nitrobenzohydrazide | Mr-I-179)
Show SMILES NNC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H14N2O/c15-16-14(17)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,15H2,(H,16,17)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50001676
PNG
(CHEMBL3237776 | Mr-I-27)
Show SMILES COc1ccccc1C(=O)NN
Show InChI InChI=1S/C8H10N2O2/c1-12-7-5-3-2-4-6(7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
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n/an/a 1.65E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM233141
PNG
(1,2-Diphenylhydrazine | Mr-II-10)
Show SMILES N(Nc1ccccc1)c1ccccc1
Show InChI InChI=1S/C12H12N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10,13-14H
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n/an/a 2.40E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM233142
PNG
(1,2-Dipyridinylhydrazine | Mr-II-80)
Show SMILES N(Nc1ccncc1)c1ccncc1
Show InChI InChI=1S/C10H10N4/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H,(H,11,13)(H,12,14)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Karachi



Assay Description
The assay was performed with plasmepsin-II/cathepsin D (1.2 nM) and substrate (malaria FRET-1; 1.0 μM) in 0.1 M sodium acetate buffer pH 5, contai...


J Enzyme Inhib Med Chem 25: 673-8 (2010)


Article DOI: 10.3109/14756360903508430
BindingDB Entry DOI: 10.7270/Q29885WX
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448062
PNG
(CHEMBL1807580)
Show SMILES COc1ccc(\C=C2/CCCc3c2nc(N)nc3-c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C25H27N3O4/c1-29-19-10-8-15(13-21(19)31-3)12-16-6-5-7-18-23(16)27-25(26)28-24(18)17-9-11-20(30-2)22(14-17)32-4/h8-14H,5-7H2,1-4H3,(H2,26,27,28)/b16-12+
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50448061
PNG
(CHEMBL1807581)
Show SMILES COc1cc(\C=C2/CCCc3c2nc(N)nc3-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
Show InChI InChI=1S/C27H31N3O6/c1-31-19-11-15(12-20(32-2)25(19)35-5)10-16-8-7-9-18-23(16)29-27(28)30-24(18)17-13-21(33-3)26(36-6)22(14-17)34-4/h10-14H,7-9H2,1-6H3,(H2,28,29,30)/b16-10+
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 90: 124-69 (2015)


Article DOI: 10.1016/j.ejmech.2014.10.084
BindingDB Entry DOI: 10.7270/Q2QZ2CNM
More data for this
Ligand-Target Pair