Reaction Details Report a problem with these data
Target
Mannose-6-phosphate isomerase
Ligand
BDBM44446
Substrate
n/a
Meas. Tech.
ChEMBL_747525 (CHEMBL1777059)
IC50
1000±n/a nM
Citation
 Dahl, R; Bravo, Y; Sharma, V; Ichikawa, M; Dhanya, RP; Hedrick, M; Brown, B; Rascon, J; Vicchiarelli, M; Mangravita-Novo, A; Yang, L; Stonich, D; Su, Y; Smith, LH; Sergienko, E; Freeze, HH; Cosford, ND Potent, selective, and orally available benzoisothiazolone phosphomannose isomerase inhibitors as probes for congenital disorder of glycosylation Ia. J Med Chem 54:3661-8 (2011) [PubMed]  Article 
Target
Name:
Mannose-6-phosphate isomerase
Synonyms:
MPI | MPI protein | MPI_HUMAN | Mannose-6-phosphate isomerase | PMI1
Type:
PROTEIN
Mol. Mass.:
46651.35
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1448919
Residue:
423
Sequence:
MAAPRVFPLSCAVQQYAWGKMGSNSEVARLLASSDPLAQIAEDKPYAELWMGTHPRGDAKILDNRISQKTLSQWIAENQDSLGSKVKDTFNGNLPFLFKVLSVETPLSIQAHPNKELAEKLHLQAPQHYPDANHKPEMAIALTPFQGLCGFRPVEEIVTFLKKVPEFQFLIGDEAATHLKQTMSHDSQAVASSLQSCFSHLMKSEKKVVVEQLNLLVKRISQQAAAGNNMEDIFGELLLQLHQQYPGDIGCFAIYFLNLLTLKPGEAMFLEANVPHAYLKGDCVECMACSDNTVRAGLTPKFIDVPTLCEMLSYTPSSSKDRLFLPTRSQEDPYLSIYDPPVPDFTIMKTEVPGSVTEYKVLALDSASILLMVQGTVIASTPTTQTPIPLQRGGVLFIGANESVSLKLTEPKDLLIFRACCLL
  
Inhibitor
Name:
BDBM44446
Synonyms:
4-[2-[[(5Z)-5-(3-indolylidene)-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]thio]-1-oxoethyl]-1-piperazinecarboxylic acid ethyl ester | 4-[2-[[(5Z)-5-indol-3-ylidene-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]thio]acetyl]piperazine-1-carboxylic acid ethyl ester | MLS000092525 | SMR000028074 | cid_5771379 | ethyl 4-({[5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)piperazine-1-carboxylate | ethyl 4-[2-[[(5Z)-5-indol-3-ylidene-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate | ethyl 4-[2-[[(5Z)-5-indol-3-ylidene-4-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoyl]piperazine-1-carboxylate
Type:
Small organic molecule
Emp. Form.:
C22H28N6O4S
Mol. Mass.:
472.561
SMILES:
CCOC(=O)N1CCN(CC1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CCOC
Structure:
Search PDB for entries with ligand similarity: