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BDBM50391245 CHEMBL425506::K-220

SMILES: COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1

InChI Key: InChIKey=XQAWVWHATMFVDD-UHFFFAOYSA-N

Data: 4 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50391245   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50391245
PNG
(CHEMBL425506 | K-220)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)
PDB
MMDB

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 217n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Mycobacterium lufu


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50391245
PNG
(CHEMBL425506 | K-220)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7.23E+3n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50391245
PNG
(CHEMBL425506 | K-220)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)
PDB
MMDB

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 340n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50391245
PNG
(CHEMBL425506 | K-220)
Show SMILES COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C26H28N6O4S/c1-35-24-15-17(14-18-16-31-26(29)32-25(18)28)2-11-23(24)36-13-12-30-20-5-9-22(10-6-20)37(33,34)21-7-3-19(27)4-8-21/h2-11,15-16,30H,12-14,27H2,1H3,(H4,28,29,31,32)
PDB
MMDB

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Leibniz Center for Medicine and Biosciences

Curated by ChEMBL


Assay Description
Inhibitory activity against cell free dihydrofolate redutase (DHFR) from Escherichia coli


J Med Chem 47: 240-53 (2003)


Article DOI: 10.1021/jm030931w
BindingDB Entry DOI: 10.7270/Q2DB831H
More data for this
Ligand-Target Pair