Reaction Details Report a problem with these data
Target
Vasopressin V1a/V1b receptor
Ligand
BDBM50075817
Substrate
n/a
Meas. Tech.
ChEBML_214383
Kd
17.8±n/a nM
Citation
 Tóth, GK; Bakos, K; Penke, B; Pávó, I; Varga, C; Török, G; Péter, A; Fülöp, F Synthesis of oxytocin antagonists containing conformationally constrained amino acids in position 2. Bioorg Med Chem Lett 9:667-72 (1999) [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:
BDBM50075817
Synonyms:
CHEMBL2371240 | Mpa-Car-lle-Gln-Asn-Cys-Sar-Arg-Gly-NH2
Type:
Small organic molecule
Emp. Form.:
C44H65N15O11S2
Mol. Mass.:
1044.211
SMILES:
[H][C@]12N(CCc3c1[nH]c1ccccc31)C(=O)CCSSC[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@]([H])(NC2=O)[C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O |wU:59.62,42.45,1.0,wD:21.54,25.28,33.36,47.51,(5.28,-12.92,;7.12,-12.63,;8.46,-11.86,;8.46,-10.32,;7.12,-9.55,;5.8,-10.32,;5.8,-11.86,;4.32,-12.34,;3.42,-11.09,;1.89,-10.93,;1.27,-9.52,;2.17,-8.27,;3.7,-8.44,;4.32,-9.85,;9.97,-11.53,;9.88,-10,;11.49,-11.7,;12.91,-12.33,;14.05,-13.35,;14.82,-14.69,;15.14,-16.21,;14.98,-17.73,;14.35,-19.14,;13.33,-20.28,;14.28,-21.17,;11.99,-21.06,;12.54,-22.49,;14.06,-22.73,;14.61,-24.17,;15.1,-21.86,;10.49,-21.38,;8.95,-21.21,;8.55,-22.7,;7.54,-20.58,;6.71,-21.87,;7.4,-23.25,;6.57,-24.54,;5.03,-24.46,;7.26,-25.92,;6.4,-19.54,;5.62,-18.22,;4.19,-18.78,;5.31,-16.72,;4.02,-15.37,;5.46,-15.18,;6.1,-13.77,;4.91,-13.32,;3.77,-16.8,;2.93,-15.51,;3.07,-18.16,;1.52,-18.26,;16.47,-18.12,;17.56,-17.04,;16.87,-19.61,;15.77,-20.71,;18.36,-20.01,;19.45,-18.93,;19.05,-17.44,;20.93,-19.33,;22.01,-18.24,;21.62,-16.75,;22.71,-15.66,;22.31,-14.16,;23.4,-13.07,;23.01,-11.6,;24.08,-10.51,;21.51,-11.2,;23.5,-18.64,;23.9,-20.13,;24.6,-17.54,;26.09,-17.94,;27.17,-16.86,;28.67,-17.25,;26.78,-15.37,)|
Structure:
Search PDB for entries with ligand similarity: