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BDBM50016804 CHEMBL3273850

SMILES: CCCCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12

InChI Key: InChIKey=HQUPNEBKEPCRSG-IBGZPJMESA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50016804   
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)
BDBM50016804
PNG
(CHEMBL3273850)
Show SMILES CCCCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12 |r,c:30|
Show InChI InChI=1S/C26H36N8O5/c1-3-4-5-6-13-34-15-17(29-21-22(27)31-26(28)32-23(21)34)14-33(2)18-9-7-16(8-10-18)24(37)30-19(25(38)39)11-12-20(35)36/h7-10,19H,3-6,11-15H2,1-2H3,(H,30,37)(H,35,36)(H,38,39)(H4,27,28,31,32)/t19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.80E+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)
BDBM50016804
PNG
(CHEMBL3273850)
Show SMILES CCCCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12 |r,c:30|
Show InChI InChI=1S/C26H36N8O5/c1-3-4-5-6-13-34-15-17(29-21-22(27)31-26(28)32-23(21)34)14-33(2)18-9-7-16(8-10-18)24(37)30-19(25(38)39)11-12-20(35)36/h7-10,19H,3-6,11-15H2,1-2H3,(H,30,37)(H,35,36)(H,38,39)(H4,27,28,31,32)/t19-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 4.30E+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