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BDBM50016798 CHEMBL3273854

SMILES: CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=GOSZVQOYLQTNJQ-DEOSSOPVSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50016798   
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)
BDBM50016798
PNG
(CHEMBL3273854)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:3|
Show InChI InChI=1S/C31H32N8O5/c1-38(22-11-9-19(10-12-22)29(42)35-24(30(43)44)13-14-25(40)41)16-21-17-39(28-26(34-21)27(32)36-31(33)37-28)15-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,24H,13-17H2,1H3,(H,35,42)(H,40,41)(H,43,44)(H4,32,33,36,37)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 4.50E+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)
BDBM50016798
PNG
(CHEMBL3273854)
Show SMILES CN(CC1=Nc2c(N)nc(N)nc2N(Cc2cccc3ccccc23)C1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:3|
Show InChI InChI=1S/C31H32N8O5/c1-38(22-11-9-19(10-12-22)29(42)35-24(30(43)44)13-14-25(40)41)16-21-17-39(28-26(34-21)27(32)36-31(33)37-28)15-20-7-4-6-18-5-2-3-8-23(18)20/h2-12,24H,13-17H2,1H3,(H,35,42)(H,40,41)(H,43,44)(H4,32,33,36,37)/t24-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 1.60E+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