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.
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found 2 hits for monomerid = 50429695 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) | BDBM50429695
 (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
| CHEMBL PC cid PC sid PDB UniChem
Similars
| Article PubMed
| n/a | n/a | 17 | 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)) | BDBM50429695
 (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 UniProtKB/TrEMBL
B.MOAD DrugBank antibodypedia GoogleScholar
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 45 | 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) |