Reaction Details Report a problem with these data
Target
5-hydroxytryptamine receptor 3A
Ligand
BDBM50363289
Substrate
n/a
Meas. Tech.
ChEMBL_800919 (CHEMBL1948646)
Ki
6300±n/a nM
Citation
 Simonin, J; Vernekar, SK; Thompson, AJ; Hothersall, JD; Connolly, CN; Lummis, SC; Lochner, M High-affinity fluorescent ligands for the 5-HT(3) receptor. Bioorg Med Chem Lett 22:1151-5 (2012) [PubMed]  Article 
Target
Name:
5-hydroxytryptamine receptor 3A
Synonyms:
5-HT-3 | 5-HT3 | 5-HT3A | 5-HT3R | 5-hydroxytryptamine receptor 3 (5-HT3) | 5-hydroxytryptamine receptor 3A (5-HT3a) | 5-hydroxytryptamine receptor 3A (5HT3A) | 5HT3A_HUMAN | 5HT3R | HTR3 | HTR3A | Serotonin 3 (5-HT3) receptor | Serotonin 3 receptor (5HT3) | Serotonin receptor 3A | Serotonin-gated ion channel receptor | Serotonin-gated ion channel receptor 3
Type:
Protein
Mol. Mass.:
55283.27
Organism:
Homo sapiens (Human)
Description:
P46098
Residue:
478
Sequence:
MLLWVQQALLALLLPTLLAQGEARRSRNTTRPALLRLSDYLLTNYRKGVRPVRDWRKPTTVSIDVIVYAILNVDEKNQVLTTYIWYRQYWTDEFLQWNPEDFDNITKLSIPTDSIWVPDILINEFVDVGKSPNIPYVYIRHQGEVQNYKPLQVVTACSLDIYNFPFDVQNCSLTFTSWLHTIQDINISLWRLPEKVKSDRSVFMNQGEWELLGVLPYFREFSMESSNYYAEMKFYVVIRRRPLFYVVSLLLPSIFLMVMDIVGFYLPPNSGERVSFKITLLLGYSVFLIIVSDTLPATAIGTPLIGVYFVVCMALLVISLAETIFIVRLVHKQDLQQPVPAWLRHLVLERIAWLLCLREQSTSQRPPATSQATKTDDCSAMGNHCSHMGGPQDFEKSPRDRCSPPPPPREASLAVCGLLQELSSIRQFLEKRDEIREVARDWLRVGSVLDKLLFHIYLLAVLAYSITLVMLWSIWQYA
  
Inhibitor
Name:
BDBM50363289
Synonyms:
CHEMBL1945833
Type:
Small organic molecule
Emp. Form.:
C44H46N6O8S
Mol. Mass.:
818.936
SMILES:
CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(CCOCCOCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c2ccccc12 |r,wU:2.1,6.6,TLB:0:1:3.4.5:7.8.9,(26.42,5.72,;25.59,4.42,;25.3,2.95,;25.32,1.12,;23.81,.85,;24.6,1.89,;24.56,3.65,;22.86,3.71,;22.57,2.24,;23.53,2.99,;22.1,.78,;20.59,.46,;19.56,1.6,;20.11,-1.01,;21.03,-2.26,;20.11,-3.52,;20.88,-4.85,;22.42,-4.85,;23.2,-3.52,;24.74,-3.52,;25.51,-4.85,;27.05,-4.85,;27.82,-3.52,;29.36,-3.52,;30.13,-4.86,;31.67,-4.85,;32.4,-3.49,;32.49,-6.16,;31.77,-7.52,;30.23,-7.57,;29.5,-8.92,;30.32,-10.23,;31.86,-10.18,;32.58,-8.82,;32.68,-11.48,;34.22,-11.42,;33.14,-12.94,;29.6,-11.59,;30.42,-12.89,;31.95,-12.84,;32.76,-14.16,;32.02,-15.52,;32.83,-16.83,;30.49,-15.55,;29.68,-14.25,;28.14,-14.3,;27.33,-12.99,;25.81,-13.04,;25.01,-11.73,;23.47,-11.77,;25.73,-10.39,;27.26,-10.35,;28.06,-11.65,;18.64,-3.04,;17.3,-3.81,;15.97,-3.04,;15.97,-1.49,;17.3,-.72,;18.64,-1.49,)|
Structure:
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