BindingDB logo
myBDB logout

BDBM50350126 CHEMBL1231545

SMILES: Cc1cccc2C(=O)N(C(=O)c12)c1cc(ccc1O)-c1ccccc1

InChI Key: InChIKey=ROMNEYAQUBNRLR-UHFFFAOYSA-N

Data: 3 KI

PDB links: 2 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 3 hits for monomerid = 50350126   
Target
(Institution)
LigandTarget
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
Thymidylate synthase


(Enterococcus faecalis)
BDBM50350126
PNG
(CHEMBL1231545)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
PDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay


J Med Chem 54: 5454-67 (2011)

More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50350126
PNG
(CHEMBL1231545)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
DrugBank
MMDB
PDB
Article
PubMed
3.00E+3n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay


J Med Chem 54: 5454-67 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
BDBM50350126
PNG
(CHEMBL1231545)
Show SMILES Cc1cccc2C(=O)N(C(=O)c12)c1cc(ccc1O)-c1ccccc1
Show InChI InChI=1S/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3
PDB
MMDB

NCI pathway
Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
8.10E+4n/an/an/an/an/an/an/an/a



Universita degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay


J Med Chem 54: 5454-67 (2011)

More data for this
Ligand-Target Pair