BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 48 hits Enz. Inhib. hit(s) with all data for entry = 50048059   
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 |r|
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
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
DrugBank
MMDB
PDB
Article
PubMed
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)
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50203246
PNG
(CHEMBL3953119 | US11530198, Example 2)
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50203224
PNG
(CHEMBL3953069 | US11530198, Example 1)
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
PDB
Article
PubMed
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		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(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 |r|
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
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 | US11530198, Example 1)
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
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		3D
3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50203229
PNG
(CHEMBL3980903)
Show SMILES Cn1cc(-c2c(N)nc(N)nc2C2CC2)c2ccccc12 |(20.64,-30.92,;20.01,-32.33,;18.51,-32.65,;18.34,-34.18,;17.01,-34.95,;17.01,-36.49,;18.34,-37.26,;15.68,-37.26,;14.34,-36.49,;13.01,-37.26,;14.34,-34.95,;15.68,-34.18,;15.68,-32.64,;16.45,-31.31,;14.91,-31.31,;19.75,-34.81,;20.22,-36.27,;21.74,-36.6,;22.76,-35.45,;22.29,-33.98,;20.78,-33.67,)|
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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 | US11530198, Example 2)
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(Toxoplasma gondii)		BDBM50203231
PNG
(CHEMBL3910843)
Show SMILES Nc1nc(N)c(-c2c[nH]c3ccccc23)c(n1)C1CC1 |(17.99,-35.31,;19.33,-36.08,;20.66,-35.31,;21.99,-36.08,;23.33,-35.31,;21.99,-37.62,;23.33,-38.39,;23.5,-39.92,;25,-40.23,;25.77,-38.91,;27.27,-38.58,;27.75,-37.12,;26.72,-35.98,;25.21,-36.3,;24.74,-37.76,;20.66,-38.39,;19.33,-37.62,;20.66,-39.93,;21.43,-41.26,;19.89,-41.26,)|
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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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


(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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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 |(17.99,-35.31,;19.33,-36.08,;20.66,-35.31,;21.99,-36.08,;23.33,-35.31,;21.99,-37.62,;23.33,-38.39,;23.5,-39.92,;25,-40.23,;25.77,-38.91,;27.27,-38.58,;27.75,-37.12,;26.72,-35.98,;25.21,-36.3,;24.74,-37.76,;20.66,-38.39,;19.33,-37.62,;20.66,-39.93,;21.43,-41.26,;19.89,-41.26,)|
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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 |(20.64,-30.92,;20.01,-32.33,;18.51,-32.65,;18.34,-34.18,;17.01,-34.95,;17.01,-36.49,;18.34,-37.26,;15.68,-37.26,;14.34,-36.49,;13.01,-37.26,;14.34,-34.95,;15.68,-34.18,;15.68,-32.64,;16.45,-31.31,;14.91,-31.31,;19.75,-34.81,;20.22,-36.27,;21.74,-36.6,;22.76,-35.45,;22.29,-33.98,;20.78,-33.67,)|
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
DrugBank
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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))		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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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
Bifunctional dihydrofolate reductase-thymidylate synthase


(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)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
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