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BDBM50429695 CHEMBL2335421

SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1cccc2cnccc12

InChI Key: InChIKey=MGLLCDAARSVGLO-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 50429695   
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 (DHFR)


(Candida albicans)
BDBM50429695
PNG
(CHEMBL2335421)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1cccc2cnccc12
Show InChI InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 17n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Candida albicans DHFR


Bioorg Med Chem Lett 23: 1279-84 (2013)

More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50429695
PNG
(CHEMBL2335421)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1cccc2cnccc12
Show InChI InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 45n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of human DHFR


Bioorg Med Chem Lett 23: 1279-84 (2013)

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