BDBM50429696 CHEMBL2335420
SMILES: CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1cccc2cnccc12
InChI Key: InChIKey=IZQBFFXMDOOSIE-UHFFFAOYSA-N
Data: 2 IC50
PDB links: 1 PDB ID matches this monomer.
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50429696 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Dihydrofolate Reductase (DHFR)
(Candida albicans) | BDBM50429696
 (CHEMBL2335420)Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1cccc2cnccc12 Show InChI InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30) | PDB MMDB
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 71 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of Candida albicans DHFR |
Bioorg Med Chem Lett 23: 1279-84 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50429696
 (CHEMBL2335420)Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1cccc2cnccc12 Show InChI InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Connecticut
Curated by ChEMBL
| Assay Description Inhibition of human DHFR |
Bioorg Med Chem Lett 23: 1279-84 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N |
More data for this Ligand-Target Pair |  3D Structure (crystal) |