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BDBM50016803 CHEMBL3274179

SMILES: CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=HSPOLTOVKJJDMF-PYMCNQPYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50016803   
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


(Lactobacillus casei)
BDBM50016803
PNG
(CHEMBL3274179)
Show SMILES CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H28N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,12,14,24H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t12?,14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei dihydrofolate reductase


J Med Chem 20: 1323-7 (1977)


BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016803
PNG
(CHEMBL3274179)
Show SMILES CN(CC1CN(C)c2nc(N)nc(N)c2N1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C21H28N8O5/c1-28(9-12-10-29(2)18-16(24-12)17(22)26-21(23)27-18)13-5-3-11(4-6-13)19(32)25-14(20(33)34)7-8-15(30)31/h3-6,12,14,24H,7-10H2,1-2H3,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t12?,14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 3.90E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of MTX-resistant Lactobacillus casei thymidylate synthetase


J Med Chem 20: 1323-7 (1977)


BindingDB Entry DOI: 10.7270/Q2SX6FRK
More data for this
Ligand-Target Pair