Reaction Details Report a problem with these data
Target
Acetyl-coenzyme A transporter 1
Ligand
BDBM107357
Substrate
n/a
Meas. Tech.
Binding Assay
pH
7.4±0
IC50
1.6±0.0 nM
Citation
 Maekawa, T; Igawa, H Fused ring compound and use thereof US Patent  US8592431 Publication Date 11/26/2013 
Target
Name:
Acetyl-coenzyme A transporter 1
Synonyms:
ACATN | ACATN_HUMAN | AT1 | Acetyl-coenzyme A transporter 1 (AT1) | SLC33A1
Type:
Enzyme
Mol. Mass.:
60911.27
Organism:
Homo sapiens (Human)
Description:
O00400
Residue:
549
Sequence:
MSPTISHKDSSRQRRPGNFSHSLDMKSGPLPPGGWDDSHLDSAGREGDREALLGDTGTGDFLKAPQSFRAELSSILLLLFLYVLQGIPLGLAGSIPLILQSKNVSYTDQAFFSFVFWPFSLKLLWAPLVDAVYVKNFGRRKSWLVPTQYILGLFMIYLSTQVDRLLGNTDDRTPDVIALTVAFFLFEFLAATQDIAVDGWALTMLSRENVGYASTCNSVGQTAGYFLGNVLFLALESADFCNKYLRFQPQPRGIVTLSDFLFFWGTVFLITTTLVALLKKENEVSVVKEETQGITDTYKLLFAIIKMPAVLTFCLLILTAKIGFSAADAVTGLKLVEEGVPKEHLALLAVPMVPLQIILPLIISKYTAGPQPLNTFYKAMPYRLLLGLEYALLVWWTPKVEHQGGFPIYYYIVVLLSYALHQVTVYSMYVSIMAFNAKVSDPLIGGTYMTLLNTVSNLGGNWPSTVALWLVDPLTVKECVGASNQNCRTPDAVELCKKLGGSCVTALDGYYVESIICVFIGFGWWFFLGPKFKKLQDEGSSSWKCKRNN
  
Inhibitor
Name:
BDBM107357
Synonyms:
US8592431, 151
Type:
Small organic molecule
Emp. Form.:
C32H34N6O4
Mol. Mass.:
566.6502
SMILES:
CCCc1c(Cc2ccc(cc2)-c2ccccc2-c2nc(=O)o[nH]2)c(=O)n([C@H]2CC[C@@]3(CCCO3)CC2)c2ncnn12 |r,wU:27.29,wD:30.37,(-5.19,1.82,;-3.85,2.59,;-2.52,1.82,;-1.18,2.59,;.15,1.82,;.15,.28,;-1.18,-.49,;-1.18,-2.03,;-2.52,-2.8,;-3.85,-2.03,;-3.85,-.49,;-2.52,.28,;-5.19,-2.8,;-6.52,-2.03,;-7.85,-2.8,;-7.85,-4.34,;-6.52,-5.11,;-5.19,-4.34,;-3.85,-5.11,;-3.85,-6.65,;-2.39,-7.12,;-1.62,-8.46,;-1.48,-5.88,;-2.39,-4.63,;1.48,2.59,;2.82,1.82,;1.48,4.13,;2.82,4.9,;2.82,6.44,;4.15,7.21,;5.48,6.44,;6.95,5.97,;7.85,7.21,;6.95,8.46,;5.48,7.98,;5.48,4.9,;4.15,4.13,;.15,4.9,;-.17,6.41,;-1.7,6.57,;-2.33,5.16,;-1.18,4.13,)|
Structure:
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