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BDBM50444515 CHEMBL3099581

SMILES: Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1

InChI Key: InChIKey=NSASWBYEPOLHJW-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50444515   
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)


(Toxoplasma gondii)
BDBM50444515
PNG
(CHEMBL3099581)
Show SMILES Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
Show InChI InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 36n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type Toxoplasma gondii TS-DHFR expressed in Escherichia coli BL21 using dUMP and methylene-THF as substrate by kaleidagraph analys...


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50444515
PNG
(CHEMBL3099581)
Show SMILES Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
Show InChI InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.25E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis


Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50444515
PNG
(CHEMBL3099581)
Show SMILES Nc1nc2[nH]c3cccc(Sc4cccc5ccccc45)c3c2c(=O)[nH]1
Show InChI InChI=1S/C20H14N4OS/c21-20-23-18-17(19(25)24-20)16-13(22-18)8-4-10-15(16)26-14-9-3-6-11-5-1-2-7-12(11)14/h1-10H,(H4,21,22,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.25E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human TS using dUMP and methylene-THF as substrate by kaleidagraph analysis


Citation and Details
More data for this
Ligand-Target Pair