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Compile Data Set for Download or QSAR

Found 13 hits with Last Name = 'al-kadaraghi' and Initial = 's'   
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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM15339
PNG
(6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methyl-qui...)
Show SMILES Cc1c(nc2ccc(F)cc2c1C(O)=O)-c1ccc(cc1)-c1ccccc1F
Show InChI InChI=1S/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
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n/an/a 1.80n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235594
PNG
(CHEMBL4105330)
Show SMILES Oc1nsnc1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F
Show InChI InChI=1S/C15H7F4N3O2S/c16-8-7(6-4-2-1-3-5-6)9(17)11(19)12(10(8)18)20-14(23)13-15(24)22-25-21-13/h1-5H,(H,20,23)(H,22,24)
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n/an/a 16n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235596
PNG
(CHEMBL4098306)
Show SMILES Cn1nnc(O)c1C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F
Show InChI InChI=1S/C16H10F4N4O2/c1-24-14(16(26)22-23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6,26H,1H3,(H,21,25)
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n/an/a 18n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235589
PNG
(CHEMBL4090575)
Show SMILES Oc1nnn(CC2CC2)c1C(=O)Nc1c(F)c(F)c(c(F)c1F)-c1ccccc1
Show InChI InChI=1S/C19H14F4N4O2/c20-12-11(10-4-2-1-3-5-10)13(21)15(23)16(14(12)22)24-18(28)17-19(29)25-26-27(17)8-9-6-7-9/h1-5,9,29H,6-8H2,(H,24,28)
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n/an/a 36n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235597
PNG
(CHEMBL4088968)
Show SMILES Cc1c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c(O)nn1C
Show InChI InChI=1S/C18H13F4N3O2/c1-8-10(18(27)24-25(8)2)17(26)23-16-14(21)12(19)11(13(20)15(16)22)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,23,26)(H,24,27)
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n/an/a 41n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235595
PNG
(CHEMBL4081077)
Show SMILES Oc1nsnc1C(=O)Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F
Show InChI InChI=1S/C16H6F7N3O3S/c17-8-7(5-2-1-3-6(4-5)29-16(21,22)23)9(18)11(20)12(10(8)19)24-14(27)13-15(28)26-30-25-13/h1-4H,(H,24,27)(H,26,28)
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n/an/a 44n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235593
PNG
(CHEMBL4062046)
Show SMILES Cn1nc(O)c(n1)C(=O)Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F
Show InChI InChI=1S/C16H10F4N4O2/c1-24-22-14(16(26)23-24)15(25)21-13-11(19)9(17)8(10(18)12(13)20)7-5-3-2-4-6-7/h2-6H,1H3,(H,21,25)(H,23,26)
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n/an/a 45n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235590
PNG
(CHEMBL4071260)
Show SMILES Oc1nn(CC2CC2)nc1C(=O)Nc1c(F)c(F)c(c(F)c1F)-c1ccccc1
Show InChI InChI=1S/C19H14F4N4O2/c20-12-11(10-4-2-1-3-5-10)13(21)15(23)16(14(12)22)24-18(28)17-19(29)26-27(25-17)8-9-6-7-9/h1-5,9H,6-8H2,(H,24,28)(H,26,29)
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n/an/a 108n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50363559
PNG
(CHEMBL1946659)
Show SMILES Fc1c(F)c(-c2ccccc2)c(F)c(F)c1NC(=O)c1no[nH]c1=O
Show InChI InChI=1S/C15H7F4N3O3/c16-8-7(6-4-2-1-3-5-6)9(17)11(19)12(10(8)18)20-14(23)13-15(24)22-25-21-13/h1-5H,(H,20,23)(H,22,24)
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n/an/a 289n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50018011
PNG
(Aubagio | CHEBI:68540 | HMR-1726 | TERIFLUNOMIDE)
Show SMILES C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
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n/an/a 388n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50363564
PNG
(CHEMBL1946851)
Show SMILES Fc1c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c(F)c1NC(=O)c1no[nH]c1=O
Show InChI InChI=1S/C16H6F7N3O4/c17-8-7(5-2-1-3-6(4-5)29-16(21,22)23)9(18)11(20)12(10(8)19)24-14(27)13-15(28)26-30-25-13/h1-4H,(H,24,27)(H,26,28)
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n/an/a 599n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235592
PNG
(CHEMBL4061824)
Show SMILES Cn1nc(O)c(n1)C(=O)Nc1c(F)cc(cc1F)-c1ccccc1
Show InChI InChI=1S/C16H12F2N4O2/c1-22-20-14(16(24)21-22)15(23)19-13-11(17)7-10(8-12(13)18)9-5-3-2-4-6-9/h2-8H,1H3,(H,19,23)(H,21,24)
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n/an/a 853n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50235591
PNG
(CHEMBL4089886)
Show SMILES Cn1nc(O)c(n1)C(=O)Nc1ccc(cc1F)-c1ccccc1
Show InChI InChI=1S/C16H13FN4O2/c1-21-19-14(16(23)20-21)15(22)18-13-8-7-11(9-12(13)17)10-5-3-2-4-6-10/h2-9H,1H3,(H,18,22)(H,20,23)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Torino

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as s...


Eur J Med Chem 129: 287-302 (2017)

More data for this
Ligand-Target Pair