Reaction Details  Report a problem with these data
Target
Vasopressin V1a receptor
Ligand
BDBM50546424
Substrate
n/a
Meas. Tech.
ChEMBL_2015642 (CHEMBL4669220)
Ki
55±n/a nM
Citation
 Bozó, É; Baska, F; Lövei, K; Szántó, G; Domány-Kovács, K; Kurkó, D; Szondiné Kordás, K; Szokoli, T; Bata, I New V1a receptor antagonist. Part 2. Identification and optimization of triazolobenzazepines. Bioorg Med Chem Lett 30:0 (2020) [PubMed]  Article
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:
BDBM50546424
Synonyms:
CHEMBL4743652
Type:
Small organic molecule
Emp. Form.:
C21H21ClN4O
Mol. Mass.:
380.871
SMILES:
[H][C@@]12C[C@]1([H])c1cc(Cl)ccc1-n1c(nnc21)[C@H]1CC[C@@H](CC1)c1cc(C)on1 |r,wU:17.20,1.0,3.4,wD:20.27,(82.47,-56.53,;81.71,-55.2,;80.69,-56.35,;80.21,-54.89,;79.11,-55.97,;79.73,-53.43,;78.24,-53.13,;77.74,-51.68,;76.23,-51.37,;78.77,-50.52,;80.27,-50.83,;80.75,-52.28,;82.25,-52.59,;83.5,-51.69,;84.75,-52.59,;84.28,-54.05,;82.74,-54.05,;83.51,-50.15,;82.17,-49.38,;82.18,-47.84,;83.52,-47.07,;84.85,-47.85,;84.84,-49.38,;83.52,-45.53,;82.28,-44.62,;82.77,-43.15,;81.87,-41.9,;84.31,-43.16,;84.77,-44.63,)|
Structure:
Search PDB for entries with ligand similarity: