BindingDB logo
myBDB logout

BDBM50008290 2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyrimidin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL114987

SMILES: Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=ZMGMVJDUIACEOB-UHFFFAOYSA-N

Data: 1 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 1 hit for monomerid = 50008290   
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


(Homo sapiens (Human))
BDBM50008290
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-pyrido[2,3-d]pyri...)
Show SMILES Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C23H22N6O6/c1-2-9-29(12-13-10-16-19(25-11-13)27-23(24)28-21(16)33)15-5-3-14(4-6-15)20(32)26-17(22(34)35)7-8-18(30)31/h1,3-6,10-11,17H,7-9,12H2,(H,26,32)(H,30,31)(H,34,35)(H3,24,25,27,28,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against thymidylate synthase(TS) derived from H35F/F cells.


J Med Chem 35: 332-7 (1992)


Article DOI: 10.1021/jm00080a019
BindingDB Entry DOI: 10.7270/Q2N58KBS
More data for this
Ligand-Target Pair