Reaction Details Report a problem with these data
Target
Vitamin D3 receptor
Ligand
BDBM50207162
Substrate
n/a
Meas. Tech.
Dopamine D3 Receptor Binding Test
Ki
1.42±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:
BDBM50207162
Synonyms:
CHEMBL3918755 | US9550741, IV-1
Type:
Small organic molecule
Emp. Form.:
C26H33N5OS
Mol. Mass.:
463.638
SMILES:
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)Nc1ccccc1 |r,wU:3.2,wD:6.6,(50.44,-29.19,;50.04,-27.71,;51.06,-26.58,;52.54,-26.89,;53.62,-25.76,;55.11,-26.07,;55.56,-27.55,;57.05,-27.86,;58.13,-26.73,;59.62,-27.04,;60.07,-28.53,;61.61,-28.84,;62.64,-27.65,;62.13,-26.22,;60.64,-25.92,;64.13,-28.02,;64.74,-29.4,;66.28,-29.24,;66.59,-27.76,;67.92,-26.99,;67.92,-25.45,;66.59,-24.68,;65.25,-25.45,;65.25,-26.99,;54.55,-28.69,;53.06,-28.37,;48.55,-27.35,;47.47,-28.42,;45.98,-28.02,;44.98,-29.09,;45.27,-30.58,;46.75,-30.99,;47.88,-29.91,)|
Structure:
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