Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250076
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
6.5±n/a nM
Citation
 Bourgault, SVaudry, DSégalas-Milazzo, IGuilhaudis, LCouvineau, ALaburthe, MVaudry, HFournier, A Molecular and conformational determinants of pituitary adenylate cyclase-activating polypeptide (PACAP) for activation of the PAC1 receptor. J Med Chem 52:3308-16 (2009) [PubMed]  Article 
Target
Name:
Pituitary adenylate cyclase-activating polypeptide type I receptor
Synonyms:
ADCYAP1R1 | PACR_HUMAN
Type:
PROTEIN
Mol. Mass.:
53307.50
Organism:
Homo sapiens (Human)
Description:
ChEMBL_498617
Residue:
468
Sequence:
MAGVVHVSLAALLLLPMAPAMHSDCIFKKEQAMCLEKIQRANELMGFNDSSPGCPGMWDNITCWKPAHVGEMVLVSCPELFRIFNPDQVWETETIGESDFGDSNSLDLSDMGVVSRNCTEDGWSEPFPHYFDACGFDEYESETGDQDYYYLSVKALYTVGYSTSLVTLTTAMVILCRFRKLHCTRNFIHMNLFVSFMLRAISVFIKDWILYAEQDSNHCFISTVECKAVMVFFHYCVVSNYFWLFIEGLYLFTLLVETFFPERRYFYWYTIIGWGTPTVCVTVWATLRLYFDDTGCWDMNDSTALWWVIKGPVVGSIMVNFVLFIGIIVILVQKLQSPDMGGNESSIYLRLARSTLLLIPLFGIHYTVFAFSPENVSKRERLVFELGLGSFQGFVVAVLYCFLNGEVQAEIKRKWRSWKVNRYFAVDFKHRHPSLASSGVNGGTQLSILSKSSSQIRMSGLPADNLAT
  
Inhibitor
Name:
BDBM50250076
Synonyms:
CHEMBL525613 | [Nal6]PACAP27
Type:
Small organic molecule
Emp. Form.:
C146H226N40O39S
Mol. Mass.:
3197.666
SMILES:
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O |r,wU:26.26,12.16,4.4,52.54,53.57,67.69,85.88,102.105,125.129,143.147,156.160,172.176,193.198,206.212,218.223,wD:20.22,2.2,37.37,59.61,73.75,91.94,114.118,134.138,151.156,163.167,181.185,201.207,211.216,(3.18,-47.37,;3.18,-48.91,;4.52,-49.68,;5.85,-48.91,;4.52,-51.22,;3.18,-51.99,;1.85,-51.22,;1.85,-49.68,;.51,-51.99,;-.82,-51.22,;-2.15,-51.99,;-2.15,-53.53,;-3.49,-51.22,;-3.49,-49.68,;-2.15,-48.91,;-.82,-49.68,;-2.15,-47.37,;-4.82,-51.99,;-6.15,-51.22,;-6.15,-49.68,;-7.49,-51.99,;-7.49,-53.53,;-6.15,-54.3,;-8.82,-51.22,;-10.16,-51.99,;-10.16,-53.53,;-11.49,-51.22,;-12.82,-51.99,;-11.49,-49.68,;-10.16,-48.91,;-8.74,-49.54,;-7.71,-48.39,;-8.48,-47.05,;-9.99,-47.38,;5.85,-51.99,;5.85,-53.53,;7.18,-51.22,;8.52,-51.99,;8.52,-53.53,;9.85,-54.3,;11.19,-53.53,;12.53,-54.3,;12.53,-55.85,;11.2,-56.62,;11.21,-58.16,;9.88,-58.95,;8.52,-58.18,;8.51,-56.63,;9.85,-55.85,;9.85,-51.22,;9.85,-49.68,;11.18,-51.99,;12.52,-51.22,;12.52,-49.68,;11.18,-48.91,;13.85,-48.91,;13.85,-51.99,;13.85,-53.53,;15.19,-51.22,;16.52,-51.99,;16.52,-53.53,;17.85,-54.3,;19.19,-53.53,;17.85,-55.84,;17.85,-51.22,;17.85,-49.68,;19.19,-51.99,;20.52,-51.22,;20.52,-49.68,;21.85,-48.91,;21.85,-51.99,;21.85,-53.53,;23.19,-51.22,;24.52,-51.99,;24.52,-53.53,;25.86,-54.3,;27.19,-53.53,;28.53,-54.3,;28.53,-55.85,;29.87,-56.62,;27.19,-56.62,;25.86,-55.85,;25.86,-51.22,;25.86,-49.68,;27.19,-51.99,;28.52,-51.22,;28.52,-49.68,;29.86,-48.91,;29.86,-51.99,;29.86,-53.53,;31.19,-51.22,;32.52,-51.99,;32.52,-53.53,;33.86,-54.3,;33.86,-55.84,;35.19,-56.61,;35.19,-58.15,;33.86,-58.92,;36.52,-58.92,;33.86,-51.22,;33.86,-49.68,;35.19,-51.99,;36.52,-51.22,;36.52,-49.68,;37.86,-48.91,;39.2,-49.69,;40.54,-48.91,;40.54,-47.37,;41.87,-46.6,;39.2,-46.6,;37.86,-47.37,;37.86,-51.99,;37.86,-53.53,;39.19,-51.22,;40.53,-51.99,;40.53,-53.53,;41.86,-54.3,;41.86,-55.84,;43.19,-56.61,;43.19,-58.15,;41.86,-58.92,;44.53,-58.92,;41.86,-51.22,;41.86,-49.68,;43.19,-51.99,;44.53,-51.22,;44.53,-49.68,;45.86,-48.91,;45.86,-47.37,;47.19,-46.6,;47.19,-45.06,;45.86,-51.99,;45.86,-53.53,;47.19,-51.22,;48.53,-51.99,;48.53,-53.53,;49.86,-54.3,;49.86,-55.84,;48.53,-56.61,;51.2,-56.61,;49.86,-51.22,;49.86,-49.68,;51.2,-51.99,;52.53,-51.22,;52.53,-49.68,;53.86,-48.91,;53.86,-47.37,;55.2,-46.6,;53.86,-51.99,;53.86,-53.53,;55.2,-51.22,;56.53,-51.99,;56.53,-53.53,;57.86,-51.22,;57.86,-49.68,;59.2,-51.99,;60.53,-51.22,;60.53,-49.68,;61.87,-48.91,;59.2,-48.91,;61.87,-51.99,;61.87,-53.53,;63.2,-51.22,;64.53,-51.99,;64.53,-53.53,;65.87,-54.3,;65.87,-55.84,;67.2,-56.61,;67.2,-58.15,;65.87,-51.22,;65.87,-49.68,;67.2,-51.99,;68.53,-51.22,;68.53,-49.68,;69.87,-48.91,;69.87,-47.37,;71.2,-46.6,;71.2,-45.06,;69.87,-51.99,;69.87,-53.53,;71.2,-51.22,;72.54,-51.99,;72.54,-53.53,;73.87,-54.3,;75.21,-53.53,;76.55,-54.3,;76.55,-55.85,;77.88,-56.62,;75.21,-56.62,;73.87,-55.85,;73.87,-51.22,;73.87,-49.68,;75.2,-51.99,;76.54,-51.22,;76.54,-49.68,;77.87,-48.91,;77.87,-47.37,;79.2,-49.68,;77.87,-51.99,;77.87,-53.53,;79.2,-51.22,;80.54,-51.99,;80.54,-53.53,;81.87,-51.22,;81.87,-49.68,;83.2,-51.99,;84.54,-51.22,;84.54,-49.68,;85.87,-51.99,;85.87,-53.53,;87.21,-51.22,;88.54,-51.99,;88.54,-53.53,;89.87,-54.3,;87.21,-54.3,;89.87,-51.22,;89.87,-49.68,;91.21,-51.99,;92.54,-51.22,;92.54,-49.68,;93.87,-48.91,;93.87,-47.37,;95.21,-49.68,;93.87,-51.99,;95.21,-51.22,;93.87,-53.53,)|
Structure:
Search PDB for entries with ligand similarity: