Reaction Details Report a problem with these data
Target
Choline O-acetyltransferase
Ligand
BDBM50029032
Substrate
n/a
Meas. Tech.
ChEMBL_49269 (CHEMBL662976)
Ki
2300±n/a nM
Citation
 Mautner, HG; Merrill, RE; Currier, SF; Harvey, G Interaction of aromatic dyes with the coenzyme A binding site of choline acetyltransferase. J Med Chem 24:1534-7 (1982) [PubMed]  Article 
Target
Name:
Choline O-acetyltransferase
Synonyms:
CHAT | CHOACTase | CLAT_HUMAN | Choline O-acetyltransferase | Choline acetylase
Type:
PROTEIN
Mol. Mass.:
82561.12
Organism:
Homo sapiens (Human)
Description:
ChEMBL_49268
Residue:
748
Sequence:
MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP
  
Inhibitor
Name:
BDBM50029032
Synonyms:
CHEMBL3144208 | Methyldisulfanyl analogue of coenzyme A
Type:
Small organic molecule
Emp. Form.:
C22H38N7O16P3S2
Mol. Mass.:
813.626
SMILES:
CSSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12 |r|
Structure:
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