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BDBM50028106 CHEMBL46945::diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,2-d]pyrimidin-6-ylmethyl(nitroso)amino]phenylcarboxamido}pentanedioate

SMILES: CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC

InChI Key: InChIKey=ARYXVSBYFJYSSQ-UHFFFAOYSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50028106   
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/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50028106
PNG
(CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...)
Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC
Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.50E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50028106
PNG
(CHEMBL46945 | diethyl 2-{4-[2-amino-4-oxo-3,4,5,6,...)
Show SMILES CCOC(=O)CCC(NC(=O)c1ccc(cc1)N(CC1CCc2nc(N)[nH]c(=O)c2N1)N=O)C(=O)OCC
Show InChI InChI=1S/C24H31N7O7/c1-3-37-19(32)12-11-18(23(35)38-4-2)27-21(33)14-5-8-16(9-6-14)31(30-36)13-15-7-10-17-20(26-15)22(34)29-24(25)28-17/h5-6,8-9,15,18,26H,3-4,7,10-13H2,1-2H3,(H,27,33)(H3,25,28,29,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)


J Med Chem 27: 1710-7 (1985)


BindingDB Entry DOI: 10.7270/Q2N87BBJ
More data for this
Ligand-Target Pair