Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250074
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
4.5±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:
BDBM50250074
Synonyms:
CHEMBL507480 | [Bip6]PACAP27
Type:
Small organic molecule
Emp. Form.:
C148H228N40O39S
Mol. Mass.:
3223.704
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](Cc1ccc(cc1)-c1ccccc1)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:26.26,12.16,4.4,54.56,55.59,69.71,87.90,104.107,127.131,145.149,158.162,174.178,195.200,208.214,220.225,wD:20.22,2.2,37.37,61.63,75.77,93.96,116.120,136.140,153.158,165.169,183.187,203.209,213.218,(4.93,2.23,;4.93,.69,;6.26,-.08,;7.6,.69,;6.26,-1.62,;4.93,-2.39,;3.6,-1.62,;3.6,-.08,;2.26,-2.39,;.93,-1.62,;-.4,-2.39,;-.4,-3.93,;-1.74,-1.62,;-1.74,-.08,;-.4,.69,;.93,-.08,;-.4,2.23,;-3.07,-2.39,;-4.4,-1.62,;-4.4,-.08,;-5.74,-2.39,;-5.74,-3.93,;-4.4,-4.7,;-7.07,-1.62,;-8.41,-2.39,;-8.41,-3.93,;-9.74,-1.62,;-11.07,-2.39,;-9.74,-.08,;-8.41,.69,;-6.99,.06,;-5.96,1.21,;-6.73,2.55,;-8.24,2.23,;7.6,-2.39,;7.6,-3.93,;8.93,-1.62,;10.27,-2.39,;10.27,-3.93,;11.6,-4.7,;11.6,-6.25,;12.94,-7.02,;14.28,-6.25,;14.28,-4.7,;12.94,-3.93,;15.61,-7.01,;15.61,-8.56,;16.95,-9.33,;18.29,-8.56,;18.28,-7,;16.94,-6.24,;11.6,-1.62,;11.6,-.08,;12.93,-2.39,;14.27,-1.62,;14.27,-.08,;12.93,.69,;15.6,.69,;15.6,-2.39,;15.6,-3.93,;16.93,-1.62,;18.27,-2.39,;18.27,-3.93,;19.6,-4.7,;20.93,-3.93,;19.6,-6.24,;19.6,-1.62,;19.6,-.08,;20.93,-2.39,;22.27,-1.62,;22.27,-.08,;23.6,.69,;23.6,-2.39,;23.6,-3.93,;24.94,-1.62,;26.27,-2.39,;26.27,-3.93,;27.6,-4.7,;28.94,-3.93,;30.28,-4.7,;30.28,-6.25,;31.61,-7.02,;28.94,-7.02,;27.6,-6.25,;27.6,-1.62,;27.6,-.08,;28.94,-2.39,;30.27,-1.62,;30.27,-.08,;31.6,.69,;31.6,-2.39,;31.6,-3.93,;32.94,-1.62,;34.27,-2.39,;34.27,-3.93,;35.61,-4.7,;35.61,-6.24,;36.94,-7.01,;36.94,-8.55,;35.61,-9.32,;38.27,-9.32,;35.61,-1.62,;35.61,-.08,;36.94,-2.39,;38.27,-1.62,;38.27,-.08,;39.61,.69,;40.94,-.08,;42.28,.69,;42.28,2.24,;43.62,3.01,;40.94,3.01,;39.61,2.24,;39.61,-2.39,;39.61,-3.93,;40.94,-1.62,;42.27,-2.39,;42.27,-3.93,;43.61,-4.7,;43.61,-6.24,;44.94,-7.01,;44.94,-8.55,;43.61,-9.32,;46.27,-9.32,;43.61,-1.62,;43.61,-.08,;44.94,-2.39,;46.27,-1.62,;46.27,-.08,;47.61,.69,;47.61,2.23,;48.94,3,;48.94,4.54,;47.61,-2.39,;47.61,-3.93,;48.94,-1.62,;50.28,-2.39,;50.28,-3.93,;51.61,-4.7,;51.61,-6.24,;50.28,-7.01,;52.94,-7.01,;51.61,-1.62,;51.61,-.08,;52.94,-2.39,;54.28,-1.62,;54.28,-.08,;55.61,.69,;55.61,2.23,;56.94,3,;55.61,-2.39,;55.61,-3.93,;56.94,-1.62,;58.28,-2.39,;58.28,-3.93,;59.61,-1.62,;59.61,-.08,;60.94,-2.39,;62.28,-1.62,;62.28,-.08,;63.61,.69,;60.94,.69,;63.61,-2.39,;63.61,-3.93,;64.95,-1.62,;66.28,-2.39,;66.28,-3.93,;67.61,-4.7,;67.61,-6.24,;68.95,-7.01,;68.95,-8.55,;67.61,-1.62,;67.61,-.08,;68.95,-2.39,;70.28,-1.62,;70.28,-.08,;71.61,.69,;71.61,2.23,;72.95,3,;72.95,4.54,;71.61,-2.39,;71.61,-3.93,;72.95,-1.62,;74.28,-2.39,;74.28,-3.93,;75.61,-4.7,;76.95,-3.93,;78.29,-4.7,;78.29,-6.25,;79.63,-7.02,;76.95,-7.02,;75.61,-6.25,;75.61,-1.62,;75.61,-.08,;76.95,-2.39,;78.28,-1.62,;78.28,-.08,;79.62,.69,;79.62,2.23,;80.95,-.08,;79.62,-2.39,;79.62,-3.93,;80.95,-1.62,;82.28,-2.39,;82.28,-3.93,;83.62,-1.62,;83.62,-.08,;84.95,-2.39,;86.28,-1.62,;86.28,-.08,;87.62,-2.39,;87.62,-3.93,;88.95,-1.62,;90.29,-2.39,;90.29,-3.93,;91.62,-4.7,;88.95,-4.7,;91.62,-1.62,;91.62,-.08,;92.95,-2.39,;94.29,-1.62,;94.29,-.08,;95.62,.69,;95.62,2.23,;96.95,-.08,;95.62,-2.39,;96.95,-1.62,;95.62,-3.93,)|
Structure:
Search PDB for entries with ligand similarity: