Reaction Details  Report a problem with these data
Target
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Ligand
BDBM50504120
Substrate
n/a
Meas. Tech.
ChEMBL_1813605 (CHEMBL4313179)
IC50
420±n/a nM
Citation
 El-Gamal, MI; Ullah, S; Zaraei, SO; Jalil, S; Zaib, S; Zaher, DM; Omar, HA; Anbar, HS; Pelletier, J; Sévigny, J; Iqbal, J Synthesis, biological evaluation, and docking studies of new raloxifene sulfonate or sulfamate derivatives as inhibitors of nucleotide pyrophosphatase/phosphodiesterase. Eur J Med Chem 181:0 (2019) [PubMed]  Article
Target
Name:
Ectonucleotide pyrophosphatase/phosphodiesterase family member 1
Synonyms:
ENPP1 | ENPP1_HUMAN | M6S1 | NPPS | PC1 | PDNP1
Type:
PROTEIN
Mol. Mass.:
104934.43
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1448940
Residue:
925
Sequence:
MERDGCAGGGSRGGEGGRAPREGPAGNGRDRGRSHAAEAPGDPQAAASLLAPMDVGEEPLEKAARARTAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFGNCRCDAACVELGNCCLDYQETCIEPEHIWTCNKFRCGEKRLTRSLCACSDDCKDKGDCCINYSSVCQGEKSWVEEPCESINEPQCPAGFETPPTLLFSLDGFRAEYLHTWGGLLPVISKLKKCGTYTKNMRPVYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPEWYKGEPIWVTAKYQGLKSGTFFWPGSDVEINGIFPDIYKMYNGSVPFEERILAVLQWLQLPKDERPHFYTLYLEEPDSSGHSYGPVSSEVIKALQRVDGMVGMLMDGLKELNLHRCLNLILISDHGMEQGSCKKYIYLNKYLGDVKNIKVIYGPAARLRPSDVPDKYYSFNYEGIARNLSCREPNQHFKPYLKHFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNVFSNMQALFVGYGPGFKHGIEADTFENIEVYNLMCDLLNLTPAPNNGTHGSLNHLLKNPVYTPKHPKEVHPLVQCPFTRNPRDNLGCSCNPSILPIEDFQTQFNLTVAEEKIIKHETLPYGRPRVLQKENTICLLSQHQFMSGYSQDILMPLWTSYTVDRNDSFSTEDFSNCLYQDFRIPLSPVHKCSFYKNNTKVSYGFLSPPQLNKNSSGIYSEALLTTNIVPMYQSFQVIWRYFHDTLLRKYAEERNGVNVVSGPVFDFDYDGRCDSLENLRQKRRVIRNQEILIPTHFFIVLTSCKDTSQTPLHCENLDTLAFILPHRTDNSESCVHGKHDSSWVEELLMLHRARITDVEHITGLSFYQQRKEPVSDILKLKTHLPTFSQED
  
Inhibitor
Name:
BDBM50504120
Synonyms:
CHEMBL4589775
Type:
Small organic molecule
Emp. Form.:
C42H39NO10S3
Mol. Mass.:
813.955
SMILES:
COc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)-c1sc2cc(OS(=O)(=O)c3ccc(OC)cc3)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Structure:
Search PDB for entries with ligand similarity: