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BDBM50016802 CHEMBL3273848

SMILES: CCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12

InChI Key: InChIKey=KZFYYAOPKMGEHQ-HNNXBMFYSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50016802   
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)
BDBM50016802
PNG
(CHEMBL3273848)
Show SMILES CCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12 |r,c:26|
Show InChI InChI=1S/C22H28N8O5/c1-3-30-11-13(25-17-18(23)27-22(24)28-19(17)30)10-29(2)14-6-4-12(5-7-14)20(33)26-15(21(34)35)8-9-16(31)32/h4-7,15H,3,8-11H2,1-2H3,(H,26,33)(H,31,32)(H,34,35)(H4,23,24,27,28)/t15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 900n/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)
BDBM50016802
PNG
(CHEMBL3273848)
Show SMILES CCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12 |r,c:26|
Show InChI InChI=1S/C22H28N8O5/c1-3-30-11-13(25-17-18(23)27-22(24)28-19(17)30)10-29(2)14-6-4-12(5-7-14)20(33)26-15(21(34)35)8-9-16(31)32/h4-7,15H,3,8-11H2,1-2H3,(H,26,33)(H,31,32)(H,34,35)(H4,23,24,27,28)/t15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 2.00E+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