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BDBM50433811 CHEMBL2382332

SMILES: CC(C)c1ccc(cc1)N(C)c1cnc2nc(N)nc(N)c2c1

InChI Key: InChIKey=CRSDIJKYSOUKQH-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 2 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50433811   
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


(Homo sapiens (human))
BDBM50433811
PNG
(CHEMBL2382332)
Show SMILES CC(C)c1ccc(cc1)N(C)c1cnc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C17H20N6/c1-10(2)11-4-6-12(7-5-11)23(3)13-8-14-15(18)21-17(19)22-16(14)20-9-13/h4-10H,1-3H3,(H4,18,19,20,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 52n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DHFR


J Med Chem 56: 4422-41 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)