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BDBM50017876 2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-ethyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL22632

SMILES: CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Key: InChIKey=QJODZQWWCMYPFD-UHFFFAOYSA-N

Data: 2 KI  1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50017876   
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


(Rattus norvegicus (rat))
BDBM50017876
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
3.90n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


Article DOI: 10.1021/jm00124a018
BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50017876
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
1.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GAR transformylase isolated from the murine lymphoma cell line L5178Y


J Med Chem 30: 1254-6 (1987)


Article DOI: 10.1021/jm00390a024
BindingDB Entry DOI: 10.7270/Q2VX0FHS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50017876
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 60n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


Article DOI: 10.1021/jm00124a018
BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair