Reaction Details Report a problem with these data
Target
Vasopressin V1a receptor
Ligand
BDBM316342
Substrate
n/a
Meas. Tech.
Binding Assay
Ki
5.5±n/a nM
Citation
 Braje, W; Froggett, J; Geneste, H; Hornberger, W; Jantos, K; Kling, A; van Gaalen, M Fused heterocyclic or carbocyclic compounds carrying a substituted cycloaliphatic radical and use thereof for treating vasopressin-related diseases US Patent  US9617226 Publication Date 4/11/2017 
Target
Name:
Vasopressin V1a receptor
Synonyms:
AVPR V1a | AVPR1 | AVPR1A | Antidiuretic hormone receptor 1a | V1AR_HUMAN | V1aR | VASOPRESSIN V1A | Vascular/hepatic-type arginine vasopressin receptor | Vasopressin V1 receptor | Vasopressin V1a receptor | Vasopressin receptor
Type:
Receptor
Mol. Mass.:
46820.18
Organism:
Homo sapiens (Human)
Description:
P37288
Residue:
418
Sequence:
MRLSAGPDAGPSGNSSPWWPLATGAGNTSREAEALGEGNGPPRDVRNEELAKLEIAVLAVTFAVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQMCWDITYRFRGPDWLCRVVKHLQVFGMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIAAAWVLSFVLSTPQYFVFSMIEVNNVTKARDCWATFIQPWGSRAYVTWMTGGIFVAPVVILGTCYGFICYNIWCNVRGKTASRQSKGAEQAGVAFQKGFLLAPCVSSVKSISRAKIRTVKMTFVIVTAYIVCWAPFFIIQMWSVWDPMSVWTESENPTITITALLGSLNSCCNPWIYMFFSGHLLQDCVQSFPCCQNMKEKFNKEDTDSMSRRQTFYSNNRSPTNSTGMWKDSPKSSKSIKFIPVST
  
Inhibitor
Name:
BDBM316342
Synonyms:
cis-2-[2-(3-Chlorophenyl)-6-[3-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]cyclobutyl]-4-oxo-quinazolin-3-yl]-N-isopropyl-acetamide | US9617226, Example 23
Type:
Small organic molecule
Emp. Form.:
C31H37ClN4O3
Mol. Mass.:
549.103
SMILES:
CC(C)NC(=O)Cn1c(nc2ccc(cc2c1=O)[C@@H]1C[C@H](CN2C3CCC2CC(O)C3)C1)-c1cccc(Cl)c1 |r,wD:18.19,20.22,THB:29:28:22:24.25,(9.34,-.77,;9.34,-2.31,;10.67,-3.08,;8,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,-3.08,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;;,1.54,;1.33,2.31,;2.67,1.54,;2.67,,;4,-.77,;5.33,,;1.33,3.85,;.24,4.94,;1.33,6.03,;1.33,7.57,;2.67,8.34,;4.19,8.58,;5.5,7.59,;4.82,8.76,;3.5,9.37,;3.5,11.11,;5.03,11.34,;6.37,12.09,;4.21,10.39,;2.42,4.94,;2.67,-4.62,;4,-5.39,;4,-6.93,;2.67,-7.7,;1.33,-6.93,;,-7.7,;1.33,-5.39,)|
Structure:
Search PDB for entries with ligand similarity: