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4 similar compounds to monomer 18796

Compile data set for download or QSAR
Wt: 453.4
BDBM50022740
Wt: 441.4
BDBM50158535
Wt: 439.4
BDBM50367251
Wt: 427.4
BDBM50027656
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 50022740,50158535,50367251,50027656   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Mus musculus (Mouse))
BDBM50022740
PNG
(2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4-dihydro-pyrido...)
Show SMILES Cc1c(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C22H23N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,24,26,27,31)
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>1.00E+3n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of dihydrofolate reductase (DHFR) isolated from L1210 cells


J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...


J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50022740
PNG
(2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4-dihydro-pyrido...)
Show SMILES Cc1c(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C22H23N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,24,26,27,31)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of thymidylate synthase (TS) from Lactobacillus casei


J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50022740
PNG
(2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4-dihydro-pyrido...)
Show SMILES Cc1c(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C22H23N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,24,26,27,31)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Evaluated for inhibition of dihydrofolate reductase (DHFR) from Lactobacillus casei


J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50022740
PNG
(2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4-dihydro-pyrido...)
Show SMILES Cc1c(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C22H23N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,24,26,27,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of GAR transformylase from mammalian L1210 cells


J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltite...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 254n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs in presence of ...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Folate receptor beta


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRbeta (unknown origin) expressed in Chinese hamster D4 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-bl...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Folate receptor alpha


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 388n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs in presence ...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of FRalpha (unknown origin) expressed in Chinese hamster RT16 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 138n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of RFC (unknown origin) expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition incubated up to 96 hrs by Celltiter-...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 138n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay


J Med Chem 58: 1479-93 (2015)


Article DOI: 10.1021/jm501787c
BindingDB Entry DOI: 10.7270/Q26W9CSQ
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay


J Med Chem 58: 1479-93 (2015)


Article DOI: 10.1021/jm501787c
BindingDB Entry DOI: 10.7270/Q26W9CSQ
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay


J Med Chem 58: 1479-93 (2015)


Article DOI: 10.1021/jm501787c
BindingDB Entry DOI: 10.7270/Q26W9CSQ
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as incorporation of [U-14C]-glycine into [14C]-formyl glycinamide ribon...


J Med Chem 58: 1479-93 (2015)


Article DOI: 10.1021/jm501787c
BindingDB Entry DOI: 10.7270/Q26W9CSQ
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50367251
PNG
(CHEMBL350097)
Show SMILES Nc1nc2ncc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1
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n/an/a 4.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against beef liver dihydrofolate reductase


J Med Chem 28: 914-21 (1985)


Article DOI: 10.1021/jm00145a012
BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50367251
PNG
(CHEMBL350097)
Show SMILES Nc1nc2ncc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1
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n/an/a 7.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Lactobacillus casei thymidylate synthetase


J Med Chem 28: 914-21 (1985)


Article DOI: 10.1021/jm00145a012
BindingDB Entry DOI: 10.7270/Q2CN74HM
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50367251
PNG
(CHEMBL350097)
Show SMILES Nc1nc2ncc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,9-10,15H,1-2,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/t15-/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Tested in vitro for inhibitory concentration against CCRF-CEM human Leukemic lymphoblast by using GAR FTase as primary target


J Med Chem 37: 2167-74 (1994)


Article DOI: 10.1021/jm00040a008
BindingDB Entry DOI: 10.7270/Q2Q240W0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50158535
PNG
(CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...)
Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
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n/an/a>2.10E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50158535
PNG
(CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...)
Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHFR


J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50158535
PNG
(CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...)
Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
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n/an/a>1.80E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase


J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50158535
PNG
(CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...)
Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase


J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50158535
PNG
(CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...)
Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
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n/an/a>1.70E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant thymidylate synthase


J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50158535
PNG
(CHEMBL374172 | N-{4-[3-(2-amino-3,4-dihydro-4-oxo-...)
Show SMILES Nc1nc2[nH]cc(CCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C21H23N5O6/c22-21-25-17-16(19(30)26-21)13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(29)24-14(20(31)32)8-9-15(27)28/h4-7,10,14H,1-3,8-9H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t14-/m0/s1
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n/an/a>1.10E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei DHFR


J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50022740
PNG
(2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4-dihydro-pyrido...)
Show SMILES Cc1c(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C22H23N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,24,26,27,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of GAR transformylase from mammalian Manca


J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50022740
PNG
(2-{4-[2-(2-Amino-5-methyl-4-oxo-3,4-dihydro-pyrido...)
Show SMILES Cc1c(CCc2ccc(cc2)C(=O)NC(CCC(O)=O)C(O)=O)cnc2nc(N)[nH]c(=O)c12
Show InChI InChI=1S/C22H23N5O6/c1-11-14(10-24-18-17(11)20(31)27-22(23)26-18)7-4-12-2-5-13(6-3-12)19(30)25-15(21(32)33)8-9-16(28)29/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H3,23,24,26,27,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Inhibition of GAR transformylase from Lactobacillus casei


J Med Chem 31: 2164-9 (1988)


Article DOI: 10.1021/jm00119a018
BindingDB Entry DOI: 10.7270/Q25H7F8Z
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase, type II


(Rattus norvegicus)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 9.50E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using dUMP/(6R,S)-tetrahydrofolate as substrate/co-factor by spectrophotometric method


Bioorg Med Chem Lett 27: 1602-1607 (2017)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 2.90E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


US Patent US9422297 (2016)


BindingDB Entry DOI: 10.7270/Q2MC8XX9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate Synthase (TS)


(Escherichia coli)
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Duquesne University of the Holy Ghost

US Patent


Assay Description
Inhibition of various kinase enzyme.


US Patent US9422297 (2016)


BindingDB Entry DOI: 10.7270/Q2MC8XX9
More data for this
Ligand-Target Pair