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Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'agnihotri' and Initial = 'g'   
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))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203246
PNG
(CHEMBL3953119)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2ccccc2)c(N)n1
Show InChI InChI=1S/C20H22N6/c21-19-18(14-23-20(22)24-19)26-11-9-25(10-12-26)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H4,21,22,23,24)
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n/an/a 8.70n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203224
PNG
(CHEMBL3953069)
Show SMILES Nc1ncc(N2CCN(CC2)c2ccc(Cl)c(Cl)c2)c(N)n1
Show InChI InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
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n/an/a 17n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 71n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203224
PNG
(CHEMBL3953069)
Show SMILES Nc1ncc(N2CCN(CC2)c2ccc(Cl)c(Cl)c2)c(N)n1
Show InChI InChI=1S/C14H16Cl2N6/c15-10-2-1-9(7-11(10)16)21-3-5-22(6-4-21)12-8-19-14(18)20-13(12)17/h1-2,7-8H,3-6H2,(H4,17,18,19,20)
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n/an/a 92n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203245
PNG
(CHEMBL3901807)
Show SMILES Cc1nc(N)nc(N)c1CN1CCN(CC1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H25N7/c1-16-21(22(25)28-23(26)27-16)15-29-8-10-30(11-9-29)20-7-3-6-19(13-20)18-5-2-4-17(12-18)14-24/h2-7,12-13H,8-11,15H2,1H3,(H4,25,26,27,28)
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n/an/a 200n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 230n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203233
PNG
(CHEMBL3912823)
Show SMILES Cc1nc(N)nc(N)c1CN1CCN(CC1)c1cc(Cl)ccc1-c1ccccn1
Show InChI InChI=1S/C21H24ClN7/c1-14-17(20(23)27-21(24)26-14)13-28-8-10-29(11-9-28)19-12-15(22)5-6-16(19)18-4-2-3-7-25-18/h2-7,12H,8-11,13H2,1H3,(H4,23,24,26,27)
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n/an/a 370n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203229
PNG
(CHEMBL3980903)
Show SMILES Cn1cc(-c2c(N)nc(N)nc2C2CC2)c2ccccc12
Show InChI InChI=1S/C16H17N5/c1-21-8-11(10-4-2-3-5-12(10)21)13-14(9-6-7-9)19-16(18)20-15(13)17/h2-5,8-9H,6-7H2,1H3,(H4,17,18,19,20)
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n/an/a 460n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203246
PNG
(CHEMBL3953119)
Show SMILES Nc1ncc(N2CCN(CC2)c2cccc(c2)-c2ccccc2)c(N)n1
Show InChI InChI=1S/C20H22N6/c21-19-18(14-23-20(22)24-19)26-11-9-25(10-12-26)17-8-4-7-16(13-17)15-5-2-1-3-6-15/h1-8,13-14H,9-12H2,(H4,21,22,23,24)
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n/an/a 760n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203231
PNG
(CHEMBL3910843)
Show SMILES Nc1nc(N)c(-c2c[nH]c3ccccc23)c(n1)C1CC1
Show InChI InChI=1S/C15H15N5/c16-14-12(13(8-5-6-8)19-15(17)20-14)10-7-18-11-4-2-1-3-9(10)11/h1-4,7-8,18H,5-6H2,(H4,16,17,19,20)
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n/an/a 910n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203245
PNG
(CHEMBL3901807)
Show SMILES Cc1nc(N)nc(N)c1CN1CCN(CC1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H25N7/c1-16-21(22(25)28-23(26)27-16)15-29-8-10-30(11-9-29)20-7-3-6-19(13-20)18-5-2-4-17(12-18)14-24/h2-7,12-13H,8-11,15H2,1H3,(H4,25,26,27,28)
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n/an/a 920n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203242
PNG
(CHEMBL3972872)
Show SMILES Nc1ncc(CN2CCN(CC2)c2cc(Cl)ccc2OCc2cccc(c2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C23H24ClF3N6O/c24-18-4-5-20(34-14-15-2-1-3-17(10-15)23(25,26)27)19(11-18)33-8-6-32(7-9-33)13-16-12-30-22(29)31-21(16)28/h1-5,10-12H,6-9,13-14H2,(H4,28,29,30,31)
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n/an/a 950n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203235
PNG
(CHEMBL3963161)
Show SMILES Nc1ncc(Cn2cc(-c3cccc(c3)C(F)(F)F)c3ccccc23)c(N)n1
Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)14-5-3-4-12(8-14)16-11-28(17-7-2-1-6-15(16)17)10-13-9-26-19(25)27-18(13)24/h1-9,11H,10H2,(H4,24,25,26,27)
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n/an/a 980n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203227
PNG
(CHEMBL3921798)
Show SMILES Cc1nc(N)nc(N)c1CN1CCN(CC1)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C22H26N6/c1-16-20(21(23)26-22(24)25-16)15-27-10-12-28(13-11-27)19-9-5-8-18(14-19)17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H4,23,24,25,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203227
PNG
(CHEMBL3921798)
Show SMILES Cc1nc(N)nc(N)c1CN1CCN(CC1)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C22H26N6/c1-16-20(21(23)26-22(24)25-16)15-27-10-12-28(13-11-27)19-9-5-8-18(14-19)17-6-3-2-4-7-17/h2-9,14H,10-13,15H2,1H3,(H4,23,24,25,26)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203233
PNG
(CHEMBL3912823)
Show SMILES Cc1nc(N)nc(N)c1CN1CCN(CC1)c1cc(Cl)ccc1-c1ccccn1
Show InChI InChI=1S/C21H24ClN7/c1-14-17(20(23)27-21(24)26-14)13-28-8-10-29(11-9-28)19-12-15(22)5-6-16(19)18-4-2-3-7-25-18/h2-7,12H,8-11,13H2,1H3,(H4,23,24,26,27)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203238
PNG
(CHEMBL3958219)
Show SMILES Cc1nc(N)nc(N)c1C(=O)N1CCN(CC1)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C22H24N6O/c1-15-19(20(23)26-22(24)25-15)21(29)28-12-10-27(11-13-28)18-9-5-8-17(14-18)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H4,23,24,25,26)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203231
PNG
(CHEMBL3910843)
Show SMILES Nc1nc(N)c(-c2c[nH]c3ccccc23)c(n1)C1CC1
Show InChI InChI=1S/C15H15N5/c16-14-12(13(8-5-6-8)19-15(17)20-14)10-7-18-11-4-2-1-3-9(10)11/h1-4,7-8,18H,5-6H2,(H4,16,17,19,20)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203239
PNG
(CHEMBL3970251)
Show SMILES Nc1ncc(Cn2ccc3c(cccc23)-c2ccc(cc2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)14-6-4-12(5-7-14)15-2-1-3-17-16(15)8-9-28(17)11-13-10-26-19(25)27-18(13)24/h1-10H,11H2,(H4,24,25,26,27)
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n/an/a 2.70E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203229
PNG
(CHEMBL3980903)
Show SMILES Cn1cc(-c2c(N)nc(N)nc2C2CC2)c2ccccc12
Show InChI InChI=1S/C16H17N5/c1-21-8-11(10-4-2-3-5-12(10)21)13-14(9-6-7-9)19-16(18)20-15(13)17/h2-5,8-9H,6-7H2,1H3,(H4,17,18,19,20)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203230
PNG
(CHEMBL3940818)
Show SMILES Cc1nc(N)nc(N)c1C(=O)N1CCN(CC1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H23N7O/c1-15-20(21(25)28-23(26)27-15)22(31)30-10-8-29(9-11-30)19-7-3-6-18(13-19)17-5-2-4-16(12-17)14-24/h2-7,12-13H,8-11H2,1H3,(H4,25,26,27,28)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203237
PNG
(CHEMBL3935452)
Show SMILES Nc1nc(Cl)c2cc([nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C12H8Cl2N4/c13-7-3-1-2-6(4-7)9-5-8-10(14)17-12(15)18-11(8)16-9/h1-5H,(H3,15,16,17,18)
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n/an/a 4.20E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18512
PNG
(5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
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n/an/a 4.30E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203225
PNG
(CHEMBL3930739)
Show SMILES Nc1ncc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C16H19F3N6/c17-16(18,19)12-2-1-3-13(8-12)25-6-4-24(5-7-25)10-11-9-22-15(21)23-14(11)20/h1-3,8-9H,4-7,10H2,(H4,20,21,22,23)
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n/an/a 9.20E+3n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203240
PNG
(CHEMBL3896873)
Show SMILES Cn1c(cc2c(Cl)nc(N)nc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C13H10Cl2N4/c1-19-10(7-3-2-4-8(14)5-7)6-9-11(15)17-13(16)18-12(9)19/h2-6H,1H3,(H2,16,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203226
PNG
(CHEMBL3936777)
Show SMILES COc1ccc(cc1C(F)(F)F)-c1c[nH]c2nc(N)nc(OC(C)C)c12
Show InChI InChI=1S/C17H17F3N4O2/c1-8(2)26-15-13-10(7-22-14(13)23-16(21)24-15)9-4-5-12(25-3)11(6-9)17(18,19)20/h4-8H,1-3H3,(H3,21,22,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203243
PNG
(CHEMBL3948504)
Show SMILES Nc1ncc(Cn2cc(-c3cccc(Cl)c3)c3cccnc23)c(N)n1
Show InChI InChI=1S/C18H15ClN6/c19-13-4-1-3-11(7-13)15-10-25(17-14(15)5-2-6-22-17)9-12-8-23-18(21)24-16(12)20/h1-8,10H,9H2,(H4,20,21,23,24)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203244
PNG
(CHEMBL3962899)
Show SMILES Nc1nc2[nH]c(cc2c(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C12H9ClN4O/c13-7-3-1-2-6(4-7)9-5-8-10(15-9)16-12(14)17-11(8)18/h1-5H,(H4,14,15,16,17,18)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203244
PNG
(CHEMBL3962899)
Show SMILES Nc1nc2[nH]c(cc2c(=O)[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C12H9ClN4O/c13-7-3-1-2-6(4-7)9-5-8-10(15-9)16-12(14)17-11(8)18/h1-5H,(H4,14,15,16,17,18)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203236
PNG
(CHEMBL3906933)
Show SMILES Cn1c(cc2c(N)nc(N)nc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C13H12ClN5/c1-19-10(7-3-2-4-8(14)5-7)6-9-11(15)17-13(16)18-12(9)19/h2-6H,1H3,(H4,15,16,17,18)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203230
PNG
(CHEMBL3940818)
Show SMILES Cc1nc(N)nc(N)c1C(=O)N1CCN(CC1)c1cccc(c1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H23N7O/c1-15-20(21(25)28-23(26)27-15)22(31)30-10-8-29(9-11-30)19-7-3-6-18(13-19)17-5-2-4-16(12-17)14-24/h2-7,12-13H,8-11H2,1H3,(H4,25,26,27,28)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203239
PNG
(CHEMBL3970251)
Show SMILES Nc1ncc(Cn2ccc3c(cccc23)-c2ccc(cc2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)14-6-4-12(5-7-14)15-2-1-3-17-16(15)8-9-28(17)11-13-10-26-19(25)27-18(13)24/h1-10H,11H2,(H4,24,25,26,27)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203243
PNG
(CHEMBL3948504)
Show SMILES Nc1ncc(Cn2cc(-c3cccc(Cl)c3)c3cccnc23)c(N)n1
Show InChI InChI=1S/C18H15ClN6/c19-13-4-1-3-11(7-13)15-10-25(17-14(15)5-2-6-22-17)9-12-8-23-18(21)24-16(12)20/h1-8,10H,9H2,(H4,20,21,23,24)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203240
PNG
(CHEMBL3896873)
Show SMILES Cn1c(cc2c(Cl)nc(N)nc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C13H10Cl2N4/c1-19-10(7-3-2-4-8(14)5-7)6-9-11(15)17-13(16)18-12(9)19/h2-6H,1H3,(H2,16,17,18)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203228
PNG
(CHEMBL3924966)
Show SMILES Nc1ncc(Cn2cc(-c3ccc(F)c(F)c3)c3cnccc23)c(N)n1
Show InChI InChI=1S/C18H14F2N6/c19-14-2-1-10(5-15(14)20)13-9-26(16-3-4-23-7-12(13)16)8-11-6-24-18(22)25-17(11)21/h1-7,9H,8H2,(H4,21,22,24,25)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203232
PNG
(CHEMBL3892841)
Show SMILES Nc1ncc(CN2CCCN(CC2)C(=O)c2cccc(c2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C18H21F3N6O/c19-18(20,21)14-4-1-3-12(9-14)16(28)27-6-2-5-26(7-8-27)11-13-10-24-17(23)25-15(13)22/h1,3-4,9-10H,2,5-8,11H2,(H4,22,23,24,25)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203234
PNG
(CHEMBL3949585)
Show SMILES Cc1nc(N)nc(N)c1C(=O)N1CCN(CC1)c1cc(Cl)ccc1-c1ccccn1
Show InChI InChI=1S/C21H22ClN7O/c1-13-18(19(23)27-21(24)26-13)20(30)29-10-8-28(9-11-29)17-12-14(22)5-6-15(17)16-4-2-3-7-25-16/h2-7,12H,8-11H2,1H3,(H4,23,24,26,27)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203232
PNG
(CHEMBL3892841)
Show SMILES Nc1ncc(CN2CCCN(CC2)C(=O)c2cccc(c2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C18H21F3N6O/c19-18(20,21)14-4-1-3-12(9-14)16(28)27-6-2-5-26(7-8-27)11-13-10-24-17(23)25-15(13)22/h1,3-4,9-10H,2,5-8,11H2,(H4,22,23,24,25)
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Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203237
PNG
(CHEMBL3935452)
Show SMILES Nc1nc(Cl)c2cc([nH]c2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C12H8Cl2N4/c13-7-3-1-2-6(4-7)9-5-8-10(14)17-12(15)18-11(8)16-9/h1-5H,(H3,15,16,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203236
PNG
(CHEMBL3906933)
Show SMILES Cn1c(cc2c(N)nc(N)nc12)-c1cccc(Cl)c1
Show InChI InChI=1S/C13H12ClN5/c1-19-10(7-3-2-4-8(14)5-7)6-9-11(15)17-13(16)18-12(9)19/h2-6H,1H3,(H4,15,16,17,18)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203228
PNG
(CHEMBL3924966)
Show SMILES Nc1ncc(Cn2cc(-c3ccc(F)c(F)c3)c3cnccc23)c(N)n1
Show InChI InChI=1S/C18H14F2N6/c19-14-2-1-10(5-15(14)20)13-9-26(16-3-4-23-7-12(13)16)8-11-6-24-18(22)25-17(11)21/h1-7,9H,8H2,(H4,21,22,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203234
PNG
(CHEMBL3949585)
Show SMILES Cc1nc(N)nc(N)c1C(=O)N1CCN(CC1)c1cc(Cl)ccc1-c1ccccn1
Show InChI InChI=1S/C21H22ClN7O/c1-13-18(19(23)27-21(24)26-13)20(30)29-10-8-28(9-11-29)17-12-14(22)5-6-15(17)16-4-2-3-7-25-16/h2-7,12H,8-11H2,1H3,(H4,23,24,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203235
PNG
(CHEMBL3963161)
Show SMILES Nc1ncc(Cn2cc(-c3cccc(c3)C(F)(F)F)c3ccccc23)c(N)n1
Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)14-5-3-4-12(8-14)16-11-28(17-7-2-1-6-15(16)17)10-13-9-26-19(25)27-18(13)24/h1-9,11H,10H2,(H4,24,25,26,27)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203238
PNG
(CHEMBL3958219)
Show SMILES Cc1nc(N)nc(N)c1C(=O)N1CCN(CC1)c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C22H24N6O/c1-15-19(20(23)26-22(24)25-15)21(29)28-12-10-27(11-13-28)18-9-5-8-17(14-18)16-6-3-2-4-7-16/h2-9,14H,10-13H2,1H3,(H4,23,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203226
PNG
(CHEMBL3936777)
Show SMILES COc1ccc(cc1C(F)(F)F)-c1c[nH]c2nc(N)nc(OC(C)C)c12
Show InChI InChI=1S/C17H17F3N4O2/c1-8(2)26-15-13-10(7-22-14(13)23-16(21)24-15)9-4-5-12(25-3)11(6-9)17(18,19)20/h4-8H,1-3H3,(H3,21,22,23,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50203242
PNG
(CHEMBL3972872)
Show SMILES Nc1ncc(CN2CCN(CC2)c2cc(Cl)ccc2OCc2cccc(c2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C23H24ClF3N6O/c24-18-4-5-20(34-14-15-2-1-3-17(10-15)23(25,26)27)19(11-18)33-8-6-32(7-9-33)13-16-12-30-22(29)31-21(16)28/h1-5,10-12H,6-9,13-14H2,(H4,28,29,30,31)
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n/an/a>7.50E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR expressed in Escherichia coli preincubated for 15 mins followed by addition of DHF as substrate and NADPH measur...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
Dihydrofolate reductase (DHFR)


(Toxoplasma gondii)
BDBM50203225
PNG
(CHEMBL3930739)
Show SMILES Nc1ncc(CN2CCN(CC2)c2cccc(c2)C(F)(F)F)c(N)n1
Show InChI InChI=1S/C16H19F3N6/c17-16(18,19)12-2-1-3-13(8-12)25-6-4-24(5-7-25)10-11-9-22-15(21)23-14(11)20/h1-3,8-9H,4-7,10H2,(H4,20,21,22,23)
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n/an/a 8.00E+4n/an/an/an/an/an/a



Turing Pharmaceuticals AG

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 preincubated for 15 mins followed by addition of DHF as substrate and NADP...


ACS Med Chem Lett 7: 1124-1129 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00328
BindingDB Entry DOI: 10.7270/Q2Z60R1X
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM50339295
PNG
(2-Amino-6-((R)-4-carboxy-4-dodecanamidobutanamido)...)
Show SMILES CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NC(CCCC(N)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H43N3O8/c1-2-3-4-5-6-7-8-9-10-14-20(28)27-19(24(34)35)15-16-21(29)26-18(23(32)33)13-11-12-17(25)22(30)31/h17-19H,2-16,25H2,1H3,(H,26,29)(H,27,28)(H,30,31)(H,32,33)(H,34,35)/t17?,18?,19-/m1/s1
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n/an/an/an/a 0.0270n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis


J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
nucleotide-binding oligomerization domain containing 1


(Homo sapiens)
BDBM50339296
PNG
(2-((R)-4-Amino-4-carboxybutanamido)-6-dodecanamido...)
Show SMILES CCCCCCCCCCCC(=O)NC(CCCC(NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C24H43N3O8/c1-2-3-4-5-6-7-8-9-10-14-20(28)26-18(23(32)33)12-11-13-19(24(34)35)27-21(29)16-15-17(25)22(30)31/h17-19H,2-16,25H2,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)(H,34,35)/t17-,18?,19?/m1/s1
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n/an/an/an/a 0.550n/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Agonist activity at human NOD-1 expressed in human HEK293 cells assessed as NFkappaB induction by spectrophotometric analysis


J Med Chem 54: 1490-510 (2011)


Article DOI: 10.1021/jm101535e
BindingDB Entry DOI: 10.7270/Q2PV6KPQ
More data for this
Ligand-Target Pair
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