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BDBM50005520 (S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-yl)-propylamino]-benzoylamino}-pentanedioic acid::2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimidin-5-yl)-propylamino]-benzoylamino}-pentanedioic acid::CHEMBL13659

SMILES: Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1

InChI Key: InChIKey=CPVRCGLCOADOPV-ZDUSSCGKSA-N

Data: 13 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50005520   
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


(Homo sapiens (human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) in WIL2 cells


J Med Chem 34: 606-10 (1991)


Article DOI: 10.1021/jm00106a021
BindingDB Entry DOI: 10.7270/Q2D79CMS
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of 5-aminoimidazole-4-carboxamide AICAR formyltransferase in MOLT-4 cells


J Med Chem 34: 606-10 (1991)


Article DOI: 10.1021/jm00106a021
BindingDB Entry DOI: 10.7270/Q2D79CMS
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase (TS) in human


J Med Chem 34: 606-10 (1991)


Article DOI: 10.1021/jm00106a021
BindingDB Entry DOI: 10.7270/Q2D79CMS
More data for this
Ligand-Target Pair
AICAR transformylase


(Mus musculus)
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 9.40E+3n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Triglutamyl homologue inhibition activity against AICAR formyltransferase was determined against L cell


J Med Chem 33: 561-7 (1990)


Article DOI: 10.1021/jm00164a014
BindingDB Entry DOI: 10.7270/Q2XW4HS0
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Ability to inhibit glycinamide ribonucleotide transformylase (GAR-Tfase) in vitro, using hog liver with (6R)-10-formyl-FH4 as cofactor


J Med Chem 37: 2112-5 (1994)


Article DOI: 10.1021/jm00039a025
BindingDB Entry DOI: 10.7270/Q2KH0MCF
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against MOLT-4 T-cell leukemia cell AICAR transformylase


J Med Chem 35: 1399-410 (1992)


Article DOI: 10.1021/jm00086a008
BindingDB Entry DOI: 10.7270/Q20R9NBZ
More data for this
Ligand-Target Pair
AICAR transformylase


(Mus musculus)
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Hexaglutamyl homologue inhibition activity against the AICAR formyltransferase was determined against L cell


J Med Chem 33: 561-7 (1990)


Article DOI: 10.1021/jm00164a014
BindingDB Entry DOI: 10.7270/Q2XW4HS0
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibition of GAR transformylase in hog liver


J Med Chem 34: 606-10 (1991)


Article DOI: 10.1021/jm00106a021
BindingDB Entry DOI: 10.7270/Q2D79CMS
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of hog liver GAR transformylase with (6R)-10-formyl-FH4 as cofactor


J Med Chem 35: 1399-410 (1992)


Article DOI: 10.1021/jm00086a008
BindingDB Entry DOI: 10.7270/Q20R9NBZ
More data for this
Ligand-Target Pair
AICAR transformylase


(Mus musculus)
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition activity against AICAR formyltransferase determined against MOLT-4


J Med Chem 33: 561-7 (1990)


Article DOI: 10.1021/jm00164a014
BindingDB Entry DOI: 10.7270/Q2XW4HS0
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition activity against Glycinamide ribonucleotide transformylase(GAR-TFase) against hog liver


J Med Chem 33: 561-7 (1990)


Article DOI: 10.1021/jm00164a014
BindingDB Entry DOI: 10.7270/Q2XW4HS0
More data for this
Ligand-Target Pair
AICAR transformylase


(Mus musculus)
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 2.00E+5n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition activity against AICAR formyltransferase determined against MOLT-4


J Med Chem 33: 561-7 (1990)


Article DOI: 10.1021/jm00164a014
BindingDB Entry DOI: 10.7270/Q2XW4HS0
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50005520
PNG
((S)-2-{4-[3-(2,4-Diamino-6-oxo-1,6-dihydro-pyrimid...)
Show SMILES Nc1nc(N)c(CCCNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(=O)[nH]1
Show InChI InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
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n/an/a 9.40E+4n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition activity against AICAR formyltransferase determined against MOLT-4


J Med Chem 33: 561-7 (1990)


Article DOI: 10.1021/jm00164a014
BindingDB Entry DOI: 10.7270/Q2XW4HS0
More data for this
Ligand-Target Pair