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Target
Beta-hexosaminidase subunit alpha/beta
Ligand
BDBM18512
Substrate
n/a
Meas. Tech.
ChEMBL_1496351 (CHEMBL3579955)
IC50
15000±n/a nM
Citation
 Tropak, MB; Zhang, J; Yonekawa, S; Rigat, BA; Aulakh, VS; Smith, MR; Hwang, HJ; Ciufolini, MA; Mahuran, DJ Pyrimethamine Derivatives: Insight into Binding Mechanism and Improved Enhancement of Mutantß-N-acetylhexosaminidase Activity. J Med Chem 58:4483-93 (2015) [PubMed]  Article 
Target
Name:
Beta-hexosaminidase subunit alpha/beta
Synonyms:
Beta-N-acetyl-D-hexosaminidase-A/B
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 1496351
Components:
This complex has 2 components.
Component 1
Name:
Beta-hexosaminidase subunit alpha
Synonyms:
Beta-N-acetylhexosaminidase subunit alpha | Beta-hexosaminidase subunit alpha (HexA) | HEXA | HEXA_HUMAN
Type:
Protein
Mol. Mass.:
60688.46
Organism:
Homo sapiens (Human)
Description:
P06865
Residue:
529
Sequence:
MTSSRLWFSLLLAAAFAGRATALWPWPQNFQTSDQRYVLYPNNFQFQYDVSSAAQPGCSVLDEAFQRYRDLLFGSGSWPRPYLTGKRHTLEKNVLVVSVVTPGCNQLPTLESVENYTLTINDDQCLLLSETVWGALRGLETFSQLVWKSAEGTFFINKTEIEDFPRFPHRGLLLDTSRHYLPLSSILDTLDVMAYNKLNVFHWHLVDDPSFPYESFTFPELMRKGSYNPVTHIYTAQDVKEVIEYARLRGIRVLAEFDTPGHTLSWGPGIPGLLTPCYSGSEPSGTFGPVNPSLNNTYEFMSTFFLEVSSVFPDFYLHLGGDEVDFTCWKSNPEIQDFMRKKGFGEDFKQLESFYIQTLLDIVSSYGKGYVVWQEVFDNKVKIQPDTIIQVWREDIPVNYMKELELVTKAGFRALLSAPWYLNRISYGPDWKDFYIVEPLAFEGTPEQKALVIGGEACMWGEYVDNTNLVPRLWPRAGAVAERLWSNKLTSDLTFAYERLSHFRCELLRRGVQAQPLNVGFCEQEFEQT
  
Component 2
Name:
Beta-hexosaminidase subunit beta
Synonyms:
Beta-N-acetylhexosaminidase subunit beta | Beta-hexosaminidase subunit beta | Beta-hexosaminidase subunit beta (Hex B) | HEXB | HEXB_HUMAN | Hexosaminidase subunit B
Type:
Enzyme
Mol. Mass.:
63112.58
Organism:
Homo sapiens (Human)
Description:
P07686
Residue:
556
Sequence:
MELCGLGLPRPPMLLALLLATLLAAMLALLTQVALVVQVAEAARAPSVSAKPGPALWPLPLSVKMTPNLLHLAPENFYISHSPNSTAGPSCTLLEEAFRRYHGYIFGFYKWHHEPAEFQAKTQVQQLLVSITLQSECDAFPNISSDESYTLLVKEPVAVLKANRVWGALRGLETFSQLVYQDSYGTFTINESTIIDSPRFSHRGILIDTSRHYLPVKIILKTLDAMAFNKFNVLHWHIVDDQSFPYQSITFPELSNKGSYSLSHVYTPNDVRMVIEYARLRGIRVLPEFDTPGHTLSWGKGQKDLLTPCYSRQNKLDSFGPINPTLNTTYSFLTTFFKEISEVFPDQFIHLGGDEVEFKCWESNPKIQDFMRQKGFGTDFKKLESFYIQKVLDIIATINKGSIVWQEVFDDKAKLAPGTIVEVWKDSAYPEELSRVTASGFPVILSAPWYLDLISYGQDWRKYYKVEPLDFGGTQKQKQLFIGGEACLWGEYVDATNLTPRLWPRASAVGERLWSSKDVRDMDDAYDRLTRHRCRMVERGIAAQPLYAGYCNHENM
  
Inhibitor
Name:
BDBM18512
Synonyms:
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine | CHEMBL36 | Pyrimethamine (Pyr) | US11530198, Example Pyrimethamine | cid_4993
Type:
Small organic molecule
Emp. Form.:
C12H13ClN4
Mol. Mass.:
248.711
SMILES:
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Structure:
Search PDB for entries with ligand similarity: