Reaction Details Report a problem with these data
Target
Neuropeptide Y receptor type 1
Ligand
BDBM50441970
Substrate
n/a
Meas. Tech.
ChEMBL_992062 (CHEMBL2447705)
Ki
50±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:
BDBM50441970
Synonyms:
CHEMBL2440182
Type:
Small organic molecule
Emp. Form.:
C78H120N28O20
Mol. Mass.:
1769.963
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](CCCN=C(N)N)C(=O)N[C@@H]1[C@@H]([C@H]1C(=O)OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1[C@@H]([C@H]1C(=O)OC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O |r,wU:114.117,82.84,72.73,73.81,30.39,8.17,2.2,45.46,61.62,95.99,wD:103.106,74.77,20.28,4.4,53.54,93.95,94.103,(26.03,-19.12,;26.03,-17.58,;27.36,-16.82,;28.7,-17.58,;27.36,-15.28,;26.03,-14.51,;24.7,-15.28,;24.7,-16.82,;23.37,-14.51,;23.37,-12.97,;24.7,-12.2,;26.04,-12.96,;27.37,-12.2,;27.37,-10.66,;28.7,-9.89,;26.04,-9.88,;24.7,-10.66,;22.03,-15.28,;20.7,-14.51,;20.7,-12.97,;19.37,-15.28,;19.37,-16.82,;20.7,-17.58,;22.12,-16.96,;23.15,-18.1,;22.38,-19.44,;20.86,-19.12,;18.03,-14.51,;16.71,-15.28,;16.71,-16.82,;15.37,-14.51,;15.37,-12.97,;16.71,-12.2,;16.71,-10.66,;18.03,-9.89,;18.03,-8.35,;16.71,-7.58,;19.37,-7.58,;14.04,-15.28,;12.71,-14.51,;11.37,-15.28,;12.71,-12.97,;28.7,-14.51,;28.7,-12.97,;30.03,-15.28,;31.36,-14.51,;31.36,-12.97,;32.7,-12.2,;34.02,-12.97,;32.7,-10.66,;32.7,-15.28,;32.7,-16.82,;34.02,-14.51,;35.36,-15.28,;35.36,-16.82,;36.69,-17.58,;36.69,-19.12,;38.03,-16.82,;36.69,-14.51,;36.69,-12.97,;38.03,-15.28,;39.36,-14.51,;39.36,-12.97,;40.69,-12.2,;40.69,-10.66,;42.02,-9.89,;42.02,-8.35,;40.69,-7.58,;43.35,-7.58,;40.69,-15.28,;40.69,-16.82,;42.02,-14.51,;43.35,-15.28,;44.12,-16.61,;44.89,-15.28,;46.23,-14.51,;46.23,-12.97,;47.55,-15.28,;48.88,-14.51,;44.12,-18.15,;45.45,-18.92,;42.79,-18.92,;42.79,-20.45,;44.12,-21.22,;45.45,-20.45,;46.79,-21.22,;48.11,-20.45,;49.45,-21.22,;49.45,-22.76,;50.78,-20.45,;41.45,-21.22,;40.12,-20.45,;41.45,-22.76,;40.12,-23.53,;39.36,-24.86,;38.58,-23.53,;37.26,-22.76,;37.26,-21.22,;35.92,-23.53,;34.59,-22.77,;39.36,-26.4,;38.03,-27.17,;40.69,-27.17,;40.69,-28.71,;39.36,-29.48,;39.36,-31.01,;38.03,-31.78,;38.03,-33.32,;36.69,-34.09,;35.36,-33.32,;36.69,-35.63,;42.02,-29.48,;43.35,-28.71,;42.02,-31.01,;43.35,-31.78,;44.69,-31.01,;46.02,-31.78,;46.01,-33.33,;47.35,-34.1,;48.7,-33.32,;50.03,-34.09,;48.69,-31.77,;47.35,-31.01,;43.35,-33.32,;42.02,-34.09,;44.69,-34.09,)|
Structure:
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