BindingDB logo
myBDB logout

BDBM50012045 (S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)methyl)amino)benzamido)pentanedioic acid::2-{4-[Ethyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid::CHEMBL44037

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

InChI Key: InChIKey=MULXJTJXJFYDDH-FQEVSTJZSA-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 = 50012045   
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


(Mus musculus)
BDBM50012045
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 170n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012045
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 260n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50012045
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 170n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012045
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 170n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair