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BDBM50249877 (S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl)benzamido)pentanedioic acid::CHEMBL491104::N-{4-[4-(2-Amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)-butyl]benzoyl}-L-glutamic Acid

SMILES: Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=KVBZUTNKUVNMNN-INIZCTEOSA-N

Data: 4 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 9 hits for monomerid = 50249877   
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
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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 9.48E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells assessed as inhibition of incorporation of [14C]glycine into [14C]formyl GAR after 30 mins in presence of az...

J Med Chem 52: 2940-51 (2009)


Article DOI: 10.1021/jm8011323
BindingDB Entry DOI: 10.7270/Q2NG4QH8
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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n/an/a 5.51E+6n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GARFtase assessed as FGAR formation by spectrophotometry

J Med Chem 53: 1306-18 (2010)


Article DOI: 10.1021/jm9015729
BindingDB Entry DOI: 10.7270/Q23N24B0
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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n/an/a 1.33E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFtase in human KB cells assessed as [14C]glycine incorporation in to [14C]FGAR in folate free RPMI medium with 2 nM LCV by in-situas...

J Med Chem 53: 1306-18 (2010)


Article DOI: 10.1021/jm9015729
BindingDB Entry DOI: 10.7270/Q23N24B0
More data for this
Ligand-Target Pair
Folate receptor alpha


(Homo sapiens (Human))		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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n/an/a 9n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Folate receptor beta


(Homo sapiens (Human))		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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n/an/a 20n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens (Human))		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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n/an/a 5.51E+3n/an/an/an/an/an/a



Wayne State University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of mouse recombinant GARFTase

J Med Chem 52: 2940-51 (2009)


Article DOI: 10.1021/jm8011323
BindingDB Entry DOI: 10.7270/Q2NG4QH8
More data for this
Ligand-Target Pair
Folate transporter 1


(Homo sapiens (Human))		BDBM50249877
PNG
((S)-2-(4-(4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d...)
Show SMILES Nc1nc2sc(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C22H24N4O6S/c23-22-25-19(30)15-11-14(33-20(15)26-22)4-2-1-3-12-5-7-13(8-6-12)18(29)24-16(21(31)32)9-10-17(27)28/h5-8,11,16H,1-4,9-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)/t16-/m0/s1
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TBA



Citation and Details
More data for this
Ligand-Target Pair