Reaction Details Report a problem with these data
Target
Neuropeptide Y receptor type 1
Ligand
BDBM50441968
Substrate
n/a
Meas. Tech.
ChEMBL_992054 (CHEMBL2447455)
Ki
>1000±n/a nM
Citation
 Berlicki, L; Kaske, M; Gutièrrez-Abad, R; Bernhardt, G; Illa, O; Ortuno, RM; Cabrele, C; Buschauer, A; Reiser, O Replacement of Thr32 and Gln34 in the C-terminal neuropeptide Y fragment 25-36 by cis-cyclobutane and cis-cyclopentane β-amino acids shifts selectivity toward the Y(4) receptor. J Med Chem 56:8422-31 (2013) [PubMed]  Article 
Target
Name:
Neuropeptide Y receptor type 1
Synonyms:
NPY-Y1 | NPY1-R | NPY1R | NPY1R_HUMAN | NPYR | NPYY1 | neuropeptide Y receptor Y1
Type:
Enzyme Catalytic Domain
Mol. Mass.:
44399.07
Organism:
Homo sapiens (Human)
Description:
NPY-Y1 NPY1R HUMAN::P25929
Residue:
384
Sequence:
MNSTLFSQVENHSVHSNFSEKNAQLLAFENDDCHLPLAMIFTLALAYGAVIILGVSGNLALIIIILKQKEMRNVTNILIVNLSFSDLLVAIMCLPFTFVYTLMDHWVFGEAMCKLNPFVQCVSITVSIFSLVLIAVERHQLIINPRGWRPNNRHAYVGIAVIWVLAVASSLPFLIYQVMTDEPFQNVTLDAYKDKYVCFDQFPSDSHRLSYTTLLLVLQYFGPLCFIFICYFKIYIRLKRRNNMMDKMRDNKYRSSETKRINIMLLSIVVAFAVCWLPLTIFNTVFDWNHQIIATCNHNLLFLLCHLTAMISTCVNPIFYGFLNKNFQRDLQFFFNFCDFRSRDDDYETIAMSTMHTDVSKTSLKQASPVAFKKINNNDDNEKI
  
Inhibitor
Name:
BDBM50441968
Synonyms:
CHEMBL2440189
Type:
Small organic molecule
Emp. Form.:
C77H123N25O17
Mol. Mass.:
1670.9578
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)C1(C)C |r,wU:93.94,89.91,87.88,30.39,8.17,2.2,45.46,61.62,76.77,wD:104.105,20.28,4.4,53.54,62.64,69.70,70.73,(16.35,-26.48,;16.35,-24.94,;17.69,-24.17,;19.02,-24.94,;17.69,-22.63,;16.35,-21.86,;15.02,-22.63,;15.02,-24.17,;13.68,-21.86,;13.68,-20.32,;15.02,-19.55,;16.34,-20.31,;17.69,-19.54,;17.68,-18,;19.01,-17.22,;16.33,-17.23,;15.02,-18.01,;12.35,-22.63,;11.02,-21.86,;11.02,-20.32,;9.69,-22.63,;9.69,-24.17,;11.02,-24.94,;12.44,-24.32,;13.47,-25.46,;12.7,-26.8,;11.18,-26.48,;8.35,-21.86,;7.02,-22.63,;7.02,-24.17,;5.68,-21.86,;5.68,-20.32,;7.02,-19.55,;7.02,-18.01,;8.35,-17.24,;8.35,-15.7,;7.02,-14.93,;9.69,-14.93,;4.35,-22.63,;3.01,-21.86,;1.67,-22.63,;3.01,-20.32,;19.02,-21.86,;19.02,-20.32,;20.36,-22.63,;21.7,-21.86,;21.7,-20.32,;23.03,-19.55,;24.36,-20.32,;23.03,-18.01,;23.03,-22.63,;23.03,-24.17,;24.36,-21.86,;25.69,-22.63,;25.69,-24.17,;27.03,-24.94,;27.03,-26.48,;28.36,-24.17,;27.03,-21.86,;27.03,-20.32,;28.36,-22.63,;29.7,-21.86,;29.7,-20.32,;31.03,-19.55,;28.36,-19.55,;28.36,-18.01,;31.03,-22.63,;31.03,-24.17,;32.37,-21.86,;33.7,-22.63,;33.7,-24.17,;32.37,-24.94,;35.04,-24.94,;35.04,-21.87,;35.04,-20.32,;36.38,-22.63,;37.7,-21.87,;37.7,-20.32,;39.04,-19.55,;39.04,-18.01,;40.37,-17.24,;40.37,-15.7,;39.04,-14.93,;41.71,-14.93,;39.05,-22.64,;39.05,-24.17,;40.36,-21.88,;41.7,-22.65,;43.18,-22.32,;43.51,-23.86,;44.85,-24.63,;44.85,-26.17,;46.18,-23.86,;47.52,-24.63,;48.85,-23.86,;50.18,-24.63,;51.51,-23.86,;52.85,-24.63,;54.18,-23.86,;54.18,-22.32,;55.52,-24.63,;47.52,-26.17,;46.18,-26.95,;48.85,-26.95,;48.85,-28.49,;47.52,-29.25,;47.52,-30.79,;48.85,-31.57,;48.85,-33.11,;47.52,-33.88,;47.52,-35.42,;46.18,-33.11,;46.18,-31.57,;50.18,-29.25,;50.19,-30.79,;51.52,-28.48,;42.04,-24.17,;40.53,-24.53,;42.39,-25.67,)|
Structure:
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