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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'GAR transformylase' and Monomerid = 50171511   
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
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of GARFTase in human KB cells assessed as decrease in [14C]formyl GAR accumulation preincubated for 30 mins followed by [14C]glycine addit...


J Med Chem 61: 2027-2040 (2018)


BindingDB Entry DOI: 10.7270/Q2ST7SF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GAR transformylase


(Mus musculus)
BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 150n/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 51: 5052-63 (2008)


Article DOI: 10.1021/jm8003366
BindingDB Entry DOI: 10.7270/Q24F1RNB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GAR transformylase


(Mus musculus)
BDBM50171511
PNG
((S)-2-(4-(4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H25N5O6/c23-22-26-18-15(20(31)27-22)11-14(24-18)4-2-1-3-12-5-7-13(8-6-12)19(30)25-16(21(32)33)9-10-17(28)29/h5-8,11,16H,1-4,9-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,23,24,26,27,31)/t16-/m0/s1
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n/an/a 1.50E+5n/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
3D
3D Structure (crystal)