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BDBM50003058 2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-cyclopenta[a]naphthalen-2-yl)-benzoylamino]-pentanedioic acid::CHEMBL331208

SMILES: Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Key: InChIKey=DAWDAGQDTYQILT-UHFFFAOYNA-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 4 hits for monomerid = 50003058   
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
GAR transformylase


(Mus musculus)
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
PDB
MMDB

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UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucleotide formyl transferase (AICAR) with (6R) tetrahydrofolate as subst...


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>8.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of recombinant human Dihydrofolate reductase (DHFR)


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Lactobacillus casei thymidylate synthase


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair