Reaction Details Report a problem with these data
Target
Vitamin D3 receptor
Ligand
BDBM50207145
Substrate
n/a
Meas. Tech.
Dopamine D3 Receptor Binding Test
Ki
0.130±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:
BDBM50207145
Synonyms:
CHEMBL3946995 | US9550741, I-1
Type:
Small organic molecule
Emp. Form.:
C24H30N4O2S
Mol. Mass.:
438.586
SMILES:
O=C(N[C@H]1CC[C@H](CCN2CCN(CC2)c2nsc3ccccc23)CC1)c1ccco1 |r,wU:3.2,wD:6.6,(13.36,-22.55,;12.59,-21.22,;13.36,-19.89,;14.89,-19.89,;15.67,-18.56,;17.21,-18.56,;17.97,-19.89,;19.51,-19.89,;20.29,-18.56,;21.83,-18.56,;22.59,-17.22,;24.13,-17.22,;24.9,-18.56,;24.13,-19.89,;22.59,-19.89,;26.44,-18.56,;27.34,-19.8,;28.81,-19.32,;28.81,-17.78,;29.95,-16.75,;29.63,-15.25,;28.16,-14.78,;27.02,-15.81,;27.34,-17.31,;17.21,-21.22,;15.67,-21.22,;11.05,-21.22,;10.15,-19.97,;8.68,-20.45,;8.68,-21.98,;10.15,-22.46,)|
Structure:
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