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BDBM50429697 CHEMBL2335419

SMILES: CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1

InChI Key: InChIKey=KEPLBUUTAQCZOE-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 6 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 6 hits for monomerid = 50429697   
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)


(Staphylococcus aureus)
BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
US Patent
n/an/a 19n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase (DHFR)


(Streptococcus pyogenes)
BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

US Patent
n/an/a 180n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


Citation and Details
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Candida albicans)
BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 60n/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
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption


Drug Metab Dispos 40: 2002-8 (2012)

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


(Homo sapiens (human))
BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
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 1.30E+3n/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)
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50429697
PNG
(CHEMBL2335419)
Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1
Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

PDB
US Patent
n/an/a 1.30E+3n/an/an/an/an/an/a



University of Connecticut

US Patent


Assay Description
Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...


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