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BDBM50016801 CHEMBL3273849

SMILES: CCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12

InChI Key: InChIKey=ZGFNXDAERAGYBG-KRWDZBQOSA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50016801   
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)
BDBM50016801
PNG
(CHEMBL3273849)
Show SMILES CCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12 |r,c:28|
Show InChI InChI=1S/C24H32N8O5/c1-3-4-11-32-13-15(27-19-20(25)29-24(26)30-21(19)32)12-31(2)16-7-5-14(6-8-16)22(35)28-17(23(36)37)9-10-18(33)34/h5-8,17H,3-4,9-13H2,1-2H3,(H,28,35)(H,33,34)(H,36,37)(H4,25,26,29,30)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 380n/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)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50016801
PNG
(CHEMBL3273849)
Show SMILES CCCCN1CC(CN(C)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=Nc2c(N)nc(N)nc12 |r,c:28|
Show InChI InChI=1S/C24H32N8O5/c1-3-4-11-32-13-15(27-19-20(25)29-24(26)30-21(19)32)12-31(2)16-7-5-14(6-8-16)22(35)28-17(23(36)37)9-10-18(33)34/h5-8,17H,3-4,9-13H2,1-2H3,(H,28,35)(H,33,34)(H,36,37)(H4,25,26,29,30)/t17-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.90E+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)

More data for this
Ligand-Target Pair