Reaction Details Report a problem with these data
Target
Vasopressin V1a/V1b receptor
Ligand
BDBM50043106
Substrate
n/a
Meas. Tech.
ChEBML_211079
IC50
>300±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:
BDBM50043106
Synonyms:
CHEMBL335886 | methyl 3-[2-hydroxy-7,7-dimethyl-1-spiro[1H-indene-1,4'-(hexahydropyridine)]-1-ylsulfonylmethyl-(1S,2R,4R)-bicyclo[2.2.1]hept-2-ylmethylcarbamoyl]-1-azoniabicyclo[2.2.2]octane-1-carboxylate
Type:
Small organic molecule
Emp. Form.:
C34H48N3O6S
Mol. Mass.:
626.826
SMILES:
COC(=O)[N+]12CCC(CC1)C(C2)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CC1)C=Cc1ccccc31)C2(C)C |wU:22.25,16.18,wD:16.17,19.21,c:37,(14.38,-20.7,;15.88,-20.3,;16.28,-18.82,;17.78,-18.43,;15.2,-17.72,;13.85,-16.95,;14.95,-15.85,;13.61,-15.08,;15.22,-15.06,;15.98,-16.4,;12.91,-16.37,;13.66,-17.71,;11.36,-16.37,;10.58,-17.7,;10.6,-15.02,;9.06,-15.02,;8.29,-13.69,;7.19,-14.79,;9.82,-13.66,;10.58,-12.33,;9.78,-11.02,;8.25,-11.04,;7.51,-12.37,;6.18,-11.6,;6.18,-10.05,;4.64,-10.05,;7.72,-10.05,;6.2,-8.51,;4.86,-7.72,;4.87,-6.2,;6.22,-5.43,;7.54,-6.2,;7.54,-7.75,;7.12,-4.17,;6.2,-2.93,;4.73,-3.42,;3.4,-2.65,;2.07,-3.42,;2.07,-4.96,;3.4,-5.74,;4.75,-4.96,;8.82,-11.57,;9.57,-10.22,;9.62,-12.89,)|
Structure:
Search PDB for entries with ligand similarity: