Reaction Details Report a problem with these data
Target
Vasopressin V1a/V1b receptor
Ligand
BDBM50043136
Substrate
n/a
Meas. Tech.
ChEBML_211079
IC50
470±n/a nM
Citation
 Evans, BE; Lundell, GF; Gilbert, KF; Bock, MG; Rittle, KE; Carroll, LA; Williams, PD; Pawluczyk, JM; Leighton, JL; Young, MB Nanomolar-affinity, non-peptide oxytocin receptor antagonists. J Med Chem 36:3993-4005 (1994) [PubMed]  Article 
Target
Name:
Vasopressin V1a/V1b receptor
Synonyms:
Vasopressin V1 receptor
Type:
n/a
Mol. Mass.:
n/a
Description:
ASSAY_ID of ChEMBL is 214265
Components:
This complex has 2 components.
Component 1
Name:
Vasopressin V1a receptor
Synonyms:
Avpr1a | V1AR_RAT | VASOPRESSIN V1A | Vasopressin V1 receptor | Vasopressin V1a receptor | Vasopressin receptor
Type:
Enzyme Catalytic Domain
Mol. Mass.:
47674.81
Organism:
RAT
Description:
VASOPRESSIN V1A AVPR1A RAT::P30560
Residue:
424
Sequence:
MSFPRGSQDRSVGNSSPWWPLTTEGSNGSQEAARLGEGDSPLGDVRNEELAKLEIAVLAVIFVVAVLGNSSVLLALHRTPRKTSRMHLFIRHLSLADLAVAFFQVLPQLCWDITYRFRGPDWLCRVVKHLQVFAMFASAYMLVVMTADRYIAVCHPLKTLQQPARRSRLMIATSWVLSFILSTPQYFIFSVIEIEVNNGTKTQDCWATFIQPWGTRAYVTWMTSGVFVAPVVVLGTCYGFICYHIWRNIRGKTASSRHSKGDKGSGEAVGPFHKGLLVTPCVSSVKSISRAKIRTVKMTFVIVSAYILCWAPFFIVQMWSVWDENFIWTDSENPSITITALLASLNSCCNPWIYMFFSGHLLQDCVQSFPCCHSMAQKFAKDDSDSMSRRQTSYSNNRSPTNSTGMWKDSPKSSKSIRFIPVST
  
Component 2
Name:
Vasopressin V1b receptor
Synonyms:
Avpr1b | V1BR_RAT | VASOPRESSIN V1B | Vasopressin V1b receptor | Vasopressin receptor
Type:
Enzyme Catalytic Domain
Mol. Mass.:
47104.48
Organism:
RAT
Description:
VASOPRESSIN V1B AVPR1B RAT::P48974
Residue:
425
Sequence:
MNSEPSWTATPSPGGTLPVPNATTPWLGRDEELAKVEIGILATVLVLATGGNLAVLLTLGRHGHKRSRMHLFVLHLALTDLGVALFQVLPQLLWDITYRFQGSDLLCRAVKYLQVLSMFASTYMLLAMTLDRYLAVCHPLRSLRQPSQSTYPLIAAPWLLAAILSLPQVFIFSLREVIQGSGVLDCWADFYFSWGPRAYITWTTMAIFVLPVAVLSACYGLICHEIYKNLKVKTQAGREERRGWRTWDKSSSSAVATAATRGLPSRVSSISTISRAKIRTVKMTFVIVLAYIACWAPFFSVQMWSVWDENAPNEDSTNVAFTISMLLGNLSSCCNPWIYMGFNSRLLPRSLSHHACCTGSKPQVHRQLSTSSLTSRRTTLLTHACGSPTLRLSLNLSLRAKPRPAGSLKDLEQVDGEATMETSIF
  
Inhibitor
Name:
BDBM50043136
Synonyms:
2N-[2-hydroxy-7,7-dimethyl-1-spiro[1H-indene-1,4'-(hexahydropyridine)]-1-ylsulfonylmethyl-(1S,2R,4R)-bicyclo[2.2.1]hept-2-ylmethyl]-4-azabicyclo[2.2.2]octane-2-carboxamide | CHEMBL338118
Type:
Small organic molecule
Emp. Form.:
C32H45N3O4S
Mol. Mass.:
567.782
SMILES:
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)C=Cc1ccccc31)[C@@](O)(CNC(=O)C1CN3CCC1CC3)C2 |wU:6.7,25.29,wD:25.30,3.3,c:19,(10.02,-8.03,;9.24,-6.7,;9.97,-5.35,;10.97,-7.47,;10.2,-6.16,;8.66,-6.17,;7.92,-7.5,;6.59,-6.73,;6.6,-5.19,;8.14,-5.19,;5.06,-5.19,;6.61,-3.65,;7.94,-2.89,;7.96,-1.34,;6.63,-.58,;5.3,-1.34,;5.28,-2.87,;7.54,.67,;6.61,1.91,;5.16,1.42,;3.81,2.19,;2.48,1.42,;2.48,-.12,;3.81,-.89,;5.16,-.12,;8.7,-8.83,;7.61,-9.92,;9.46,-10.16,;11,-10.16,;11.77,-11.49,;10.99,-12.82,;13.31,-11.5,;14.05,-12.84,;15.59,-12.84,;14.26,-12.07,;15.34,-10.97,;14.01,-10.2,;15.62,-10.18,;16.38,-11.53,;10.23,-8.8,)|
Structure:
Search PDB for entries with ligand similarity: