Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250038
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
9.9±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:
BDBM50250038
Synonyms:
CHEMBL509368 | [D-Asp3]PACAP27
Type:
Small organic molecule
Emp. Form.:
C142H224N40O39S
Mol. Mass.:
3147.608
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](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:26.26,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:20.22,12.16,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(4.77,2.47,;4.77,.93,;6.1,.16,;7.44,.93,;6.1,-1.38,;4.77,-2.15,;3.44,-1.38,;3.44,.16,;2.1,-2.15,;.77,-1.38,;-.56,-2.15,;-.56,-3.69,;-1.9,-1.38,;-1.9,.16,;-.56,.93,;.77,.16,;-.56,2.47,;-3.23,-2.15,;-4.57,-1.38,;-4.57,.16,;-5.9,-2.15,;-5.9,-3.69,;-4.57,-4.46,;-7.23,-1.38,;-8.57,-2.15,;-8.57,-3.69,;-9.9,-1.38,;-11.23,-2.15,;-9.9,.16,;-8.57,.93,;-7.15,.3,;-6.12,1.45,;-6.89,2.78,;-8.41,2.46,;7.44,-2.15,;7.44,-3.69,;8.77,-1.38,;10.11,-2.15,;10.11,-3.69,;11.44,-4.46,;12.78,-3.69,;14.12,-4.46,;14.12,-6.01,;12.78,-6.78,;11.44,-6.01,;11.44,-1.38,;11.44,.16,;12.77,-2.15,;14.11,-1.38,;14.11,.16,;12.77,.93,;15.44,.93,;15.44,-2.15,;15.44,-3.69,;16.77,-1.38,;18.11,-2.15,;18.11,-3.69,;19.44,-4.46,;20.77,-3.69,;19.44,-6,;19.44,-1.38,;19.44,.16,;20.77,-2.15,;22.11,-1.38,;22.11,.16,;23.44,.93,;23.44,-2.15,;23.44,-3.69,;24.78,-1.38,;26.11,-2.15,;26.11,-3.69,;27.44,-4.46,;28.78,-3.69,;30.12,-4.46,;30.12,-6.01,;31.45,-6.78,;28.78,-6.78,;27.44,-6.01,;27.44,-1.38,;27.44,.16,;28.78,-2.15,;30.11,-1.38,;30.11,.16,;31.44,.93,;31.44,-2.15,;31.44,-3.69,;32.78,-1.38,;34.11,-2.15,;34.11,-3.69,;35.45,-4.46,;35.45,-6,;36.78,-6.77,;36.78,-8.31,;35.45,-9.08,;38.11,-9.08,;35.45,-1.38,;35.45,.16,;36.78,-2.15,;38.11,-1.38,;38.11,.16,;39.45,.93,;40.79,.15,;42.12,.93,;42.12,2.47,;43.46,3.24,;40.79,3.24,;39.45,2.47,;39.45,-2.15,;39.45,-3.69,;40.78,-1.38,;42.11,-2.15,;42.11,-3.69,;43.45,-4.46,;43.45,-6,;44.78,-6.77,;44.78,-8.31,;43.45,-9.08,;46.12,-9.08,;43.45,-1.38,;43.45,.16,;44.78,-2.15,;46.12,-1.38,;46.12,.16,;47.45,.93,;47.45,2.47,;48.78,3.24,;48.78,4.78,;47.45,-2.15,;47.45,-3.69,;48.78,-1.38,;50.12,-2.15,;50.12,-3.69,;51.45,-4.46,;51.45,-6,;50.12,-6.77,;52.78,-6.77,;51.45,-1.38,;51.45,.16,;52.78,-2.15,;54.12,-1.38,;54.12,.16,;55.45,.93,;55.45,2.47,;56.79,3.24,;55.45,-2.15,;55.45,-3.69,;56.79,-1.38,;58.12,-2.15,;58.12,-3.69,;59.45,-1.38,;59.45,.16,;60.79,-2.15,;62.12,-1.38,;62.12,.16,;63.45,.93,;60.79,.93,;63.45,-2.15,;63.45,-3.69,;64.79,-1.38,;66.12,-2.15,;66.12,-3.69,;67.45,-4.46,;67.45,-6,;68.79,-6.77,;68.79,-8.31,;67.45,-1.38,;67.45,.16,;68.79,-2.15,;70.12,-1.38,;70.12,.16,;71.46,.93,;71.46,2.47,;72.79,3.24,;72.79,4.78,;71.46,-2.15,;71.46,-3.69,;72.79,-1.38,;74.12,-2.15,;74.12,-3.69,;75.46,-4.46,;76.8,-3.69,;78.13,-4.46,;78.13,-6.01,;79.47,-6.78,;76.8,-6.78,;75.46,-6.01,;75.46,-1.38,;75.46,.16,;76.79,-2.15,;78.12,-1.38,;78.12,.16,;79.46,.93,;79.46,2.47,;80.79,.16,;79.46,-2.15,;79.46,-3.69,;80.79,-1.38,;82.13,-2.15,;82.13,-3.69,;83.46,-1.38,;83.46,.16,;84.79,-2.15,;86.13,-1.38,;86.13,.16,;87.46,-2.15,;87.46,-3.69,;88.79,-1.38,;90.13,-2.15,;90.13,-3.69,;91.46,-4.46,;88.79,-4.46,;91.46,-1.38,;91.46,.16,;92.8,-2.15,;94.13,-1.38,;94.13,.16,;95.46,.93,;95.46,2.47,;96.8,.16,;95.46,-2.15,;96.8,-1.38,;95.46,-3.69,)|
Structure:
Search PDB for entries with ligand similarity: