Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250026
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
9.1±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:
BDBM50250026
Synonyms:
CHEMBL526899 | [Ala4]PACAP27
Type:
Small organic molecule
Emp. Form.:
C143H226N40O39S
Mol. Mass.:
3161.634
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)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:27.27,13.17,4.4,49.50,50.53,64.65,82.84,99.101,122.125,140.143,153.156,169.172,190.194,203.208,215.219,wD:21.23,2.2,38.38,56.57,70.71,88.90,111.114,131.134,148.152,160.163,178.181,198.203,208.212,8.8,(2.3,.71,;2.3,-.83,;3.64,-1.6,;4.97,-.83,;3.64,-3.14,;2.3,-3.91,;.97,-3.14,;.97,-1.6,;-.37,-3.91,;-.37,-5.45,;-1.7,-3.14,;-3.03,-3.91,;-3.03,-5.45,;-4.37,-3.14,;-4.37,-1.6,;-3.03,-.83,;-1.7,-1.6,;-3.03,.71,;-5.7,-3.91,;-7.03,-3.14,;-7.03,-1.6,;-8.37,-3.91,;-8.37,-5.45,;-7.03,-6.22,;-9.7,-3.14,;-11.03,-3.91,;-11.03,-5.45,;-12.37,-3.14,;-13.7,-3.91,;-12.37,-1.6,;-11.03,-.83,;-9.62,-1.46,;-8.59,-.31,;-9.36,1.02,;-10.87,.7,;4.97,-3.91,;4.97,-5.45,;6.3,-3.14,;7.64,-3.91,;7.64,-5.45,;8.97,-6.22,;10.31,-5.45,;11.65,-6.22,;11.65,-7.77,;10.31,-8.54,;8.97,-7.77,;8.97,-3.14,;8.97,-1.6,;10.3,-3.91,;11.64,-3.14,;11.64,-1.6,;10.3,-.83,;12.97,-.83,;12.97,-3.91,;12.97,-5.45,;14.31,-3.14,;15.64,-3.91,;15.64,-5.45,;16.97,-6.22,;18.31,-5.45,;16.97,-7.76,;16.97,-3.14,;16.97,-1.6,;18.31,-3.91,;19.64,-3.14,;19.64,-1.6,;20.97,-.83,;20.97,-3.91,;20.97,-5.45,;22.31,-3.14,;23.64,-3.91,;23.64,-5.45,;24.97,-6.22,;26.31,-5.45,;27.65,-6.22,;27.65,-7.77,;28.98,-8.54,;26.31,-8.54,;24.97,-7.77,;24.97,-3.14,;24.97,-1.6,;26.31,-3.91,;27.64,-3.14,;27.64,-1.6,;28.98,-.83,;28.98,-3.91,;28.98,-5.45,;30.31,-3.14,;31.64,-3.91,;31.64,-5.45,;32.98,-6.22,;32.98,-7.76,;34.31,-8.53,;34.31,-10.07,;32.98,-10.84,;35.64,-10.84,;32.98,-3.14,;32.98,-1.6,;34.31,-3.91,;35.64,-3.14,;35.64,-1.6,;36.98,-.83,;38.32,-1.61,;39.65,-.83,;39.65,.71,;40.99,1.48,;38.32,1.48,;36.98,.71,;36.98,-3.91,;36.98,-5.45,;38.31,-3.14,;39.64,-3.91,;39.64,-5.45,;40.98,-6.22,;40.98,-7.76,;42.31,-8.53,;42.31,-10.07,;40.98,-10.84,;43.65,-10.84,;40.98,-3.14,;40.98,-1.6,;42.31,-3.91,;43.65,-3.14,;43.65,-1.6,;44.98,-.83,;44.98,.71,;46.31,1.48,;46.31,3.02,;44.98,-3.91,;44.98,-5.45,;46.31,-3.14,;47.65,-3.91,;47.65,-5.45,;48.98,-6.22,;48.98,-7.76,;47.65,-8.53,;50.31,-8.53,;48.98,-3.14,;48.98,-1.6,;50.31,-3.91,;51.65,-3.14,;51.65,-1.6,;52.98,-.83,;52.98,.71,;54.31,1.48,;52.98,-3.91,;52.98,-5.45,;54.31,-3.14,;55.65,-3.91,;55.65,-5.45,;56.98,-3.14,;56.98,-1.6,;58.32,-3.91,;59.65,-3.14,;59.65,-1.6,;60.98,-.83,;58.32,-.83,;60.98,-3.91,;60.98,-5.45,;62.32,-3.14,;63.65,-3.91,;63.65,-5.45,;64.98,-6.22,;64.98,-7.76,;66.32,-8.53,;66.32,-10.07,;64.98,-3.14,;64.98,-1.6,;66.32,-3.91,;67.65,-3.14,;67.65,-1.6,;68.98,-.83,;68.98,.71,;70.32,1.48,;70.32,3.02,;68.98,-3.91,;68.98,-5.45,;70.32,-3.14,;71.65,-3.91,;71.65,-5.45,;72.99,-6.22,;74.32,-5.45,;75.66,-6.22,;75.66,-7.77,;77,-8.54,;74.32,-8.54,;72.99,-7.77,;72.99,-3.14,;72.99,-1.6,;74.32,-3.91,;75.65,-3.14,;75.65,-1.6,;76.99,-.83,;76.99,.71,;78.32,-1.6,;76.99,-3.91,;76.99,-5.45,;78.32,-3.14,;79.65,-3.91,;79.65,-5.45,;80.99,-3.14,;80.99,-1.6,;82.32,-3.91,;83.66,-3.14,;83.66,-1.6,;84.99,-3.91,;84.99,-5.45,;86.32,-3.14,;87.66,-3.91,;87.66,-5.45,;88.99,-6.22,;86.32,-6.22,;88.99,-3.14,;88.99,-1.6,;90.32,-3.91,;91.66,-3.14,;91.66,-1.6,;92.99,-.83,;92.99,.71,;94.32,-1.6,;92.99,-3.91,;94.32,-3.14,;92.99,-5.45,)|
Structure:
Search PDB for entries with ligand similarity: