Reaction Details Report a problem with these data
Target
Vitamin D3 receptor
Ligand
BDBM263405
Substrate
n/a
Meas. Tech.
Dopamine D3 Receptor Binding Test
Ki
2.18±n/a nM
Citation
 Li, J; Chen, X; Ma, Z; Zhang, L; Cui, N Benzoisothiazole compounds and methods of treating schizophrenia US Patent  US9550741 Publication Date 1/24/2017 
Target
Name:
Vitamin D3 receptor
Synonyms:
1,25-dihydroxyvitamin D3 receptor | NR1I1 | Nuclear receptor subfamily 1 group I member 1 | Retinoic acid receptor RXR-alpha/Vitamin D3 receptor | VDR | VDR_HUMAN
Type:
Protein
Mol. Mass.:
48288.72
Organism:
Homo sapiens (Human)
Description:
P11473
Residue:
427
Sequence:
MEAMAASTSLPDPGDFDRNVPRICGVCGDRATGFHFNAMTCEGCKGFFRRSMKRKALFTCPFNGDCRITKDNRRHCQACRLKRCVDIGMMKEFILTDEEVQRKREMILKRKEEEALKDSLRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSHPSRPNSRHTPSFSGDSSSSCSDHCITSSDMMDSSSFSNLDLSEEDSDDPSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFGNEIS
  
Inhibitor
Name:
BDBM263405
Synonyms:
US9550741, II-15
Type:
Small organic molecule
Emp. Form.:
C28H34N4O3S3
Mol. Mass.:
570.79
SMILES:
COc1ccc2sc(cc2c1)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1 |r,wU:15.16,wD:18.20,(-12.74,5.96,;-11.2,5.96,;-10.43,4.63,;-11.2,3.3,;-10.43,1.96,;-8.89,1.96,;-7.86,.82,;-6.46,1.44,;-6.62,2.97,;-8.12,3.3,;-8.89,4.63,;-5.12,.67,;-5.12,-.87,;-5.12,2.21,;-3.79,1.44,;-2.45,.67,;-1.12,1.44,;.21,.67,;.21,-.87,;1.55,-1.64,;2.88,-.87,;4.21,-1.64,;4.21,-3.18,;5.55,-3.95,;6.88,-3.18,;6.88,-1.64,;5.55,-.87,;8.22,-3.95,;8.22,-5.49,;9.68,-5.96,;10.58,-4.72,;12.12,-4.56,;12.74,-3.15,;11.84,-1.9,;10.31,-2.06,;9.68,-3.47,;-1.12,-1.64,;-2.45,-.87,)|
Structure:
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