Reaction Details Report a problem with these data
Target
Vitamin D3 receptor
Ligand
BDBM263444
Substrate
n/a
Meas. Tech.
Dopamine D3 Receptor Binding Test
Ki
4.15±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:
BDBM263444
Synonyms:
US9550741, IV-10
Type:
Small organic molecule
Emp. Form.:
C26H32N6O3S
Mol. Mass.:
508.636
SMILES:
[O-][N+](=O)c1cccc(NC(=O)N[C@H]2CC[C@H](CCN3CCN(CC3)c3nsc4ccccc34)CC2)c1 |r,wU:12.11,wD:15.15,(-13,2.27,;-11.65,3.02,;-11.64,4.56,;-10.33,2.24,;-10.27,.62,;-8.93,-.15,;-7.6,.62,;-7.6,2.16,;-6.26,2.93,;-4.93,2.16,;-4.93,.62,;-3.6,2.93,;-2.26,2.16,;-.93,2.93,;.4,2.16,;.4,.62,;1.74,-.15,;3.07,.62,;4.4,-.15,;4.4,-1.69,;5.74,-2.46,;7.07,-1.69,;7.07,-.15,;5.74,.62,;8.41,-2.46,;8.41,-4,;9.87,-4.47,;10.78,-3.23,;12.31,-3.07,;12.93,-1.66,;12.03,-.41,;10.5,-.57,;9.87,-1.98,;-.93,-.15,;-2.26,.62,;-8.93,2.93,)|
Structure:
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