Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250070
Substrate
n/a
Meas. Tech.
ChEMBL_498612 (CHEMBL966958)
EC50
8.4±n/a nM
Citation
 Bourgault, S; Vaudry, D; Ségalas-Milazzo, I; Guilhaudis, L; Couvineau, A; Laburthe, M; Vaudry, H; Fournier, 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:
BDBM50250070
Synonyms:
CHEMBL524471 | [Cha6]PACAP27
Type:
Small organic molecule
Emp. Form.:
C142H230N40O39S
Mol. Mass.:
3153.655
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:26.26,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:20.22,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(5.36,-45.78,;5.36,-47.32,;6.7,-48.09,;8.03,-47.32,;6.7,-49.63,;5.36,-50.4,;4.02,-49.63,;4.02,-48.09,;2.69,-50.4,;1.36,-49.63,;.03,-50.4,;.03,-51.94,;-1.3,-49.63,;-1.3,-48.09,;.03,-47.32,;1.36,-48.09,;.03,-45.78,;-2.63,-50.4,;-3.97,-49.63,;-3.97,-48.09,;-5.31,-50.4,;-5.31,-51.94,;-3.97,-52.71,;-6.64,-49.63,;-7.97,-50.4,;-7.97,-51.94,;-9.3,-49.63,;-10.63,-50.4,;-9.3,-48.09,;-7.97,-47.32,;-6.56,-47.95,;-5.53,-46.8,;-6.3,-45.46,;-7.81,-45.79,;8.03,-50.4,;8.03,-51.94,;9.36,-49.63,;10.69,-50.4,;10.69,-51.94,;12.02,-52.7,;12.01,-54.24,;13.33,-55.01,;14.67,-54.24,;14.67,-52.71,;13.34,-51.93,;12.02,-49.63,;12.02,-48.09,;13.36,-50.4,;14.7,-49.63,;14.7,-48.09,;13.36,-47.32,;16.03,-47.32,;16.03,-50.4,;16.03,-51.94,;17.36,-49.63,;18.69,-50.4,;18.69,-51.94,;20.02,-52.71,;21.36,-51.94,;20.02,-54.25,;20.02,-49.63,;20.02,-48.09,;21.36,-50.4,;22.7,-49.63,;22.7,-48.09,;24.03,-47.32,;24.03,-50.4,;24.03,-51.94,;25.36,-49.63,;26.69,-50.4,;26.69,-51.94,;28.02,-52.71,;29.36,-51.93,;30.7,-52.71,;30.7,-54.25,;32.03,-55.03,;29.36,-55.03,;28.02,-54.25,;28.02,-49.63,;28.02,-48.09,;29.35,-50.4,;30.69,-49.63,;30.69,-48.09,;32.03,-47.32,;32.03,-50.4,;32.03,-51.94,;33.36,-49.63,;34.69,-50.4,;34.69,-51.94,;36.02,-52.71,;36.02,-54.25,;37.35,-55.02,;37.35,-56.56,;36.02,-57.33,;38.69,-57.33,;36.02,-49.63,;36.02,-48.09,;37.35,-50.4,;38.69,-49.63,;38.69,-48.09,;40.03,-47.32,;41.36,-48.09,;42.7,-47.32,;42.7,-45.78,;44.03,-45.01,;41.36,-45,;40.03,-45.78,;40.03,-50.4,;40.03,-51.94,;41.36,-49.63,;42.69,-50.4,;42.69,-51.94,;44.02,-52.71,;44.02,-54.25,;45.35,-55.02,;45.35,-56.56,;44.02,-57.33,;46.69,-57.33,;44.02,-49.63,;44.02,-48.09,;45.35,-50.4,;46.69,-49.63,;46.69,-48.09,;48.03,-47.32,;48.03,-45.78,;49.36,-45.01,;49.36,-43.47,;48.03,-50.4,;48.03,-51.94,;49.36,-49.63,;50.69,-50.4,;50.69,-51.94,;52.02,-52.71,;52.02,-54.25,;50.69,-55.02,;53.35,-55.02,;52.02,-49.63,;52.02,-48.09,;53.35,-50.4,;54.69,-49.63,;54.69,-48.09,;56.02,-47.32,;56.02,-45.78,;57.36,-45.01,;56.02,-50.4,;56.02,-51.94,;57.36,-49.63,;58.69,-50.4,;58.69,-51.94,;60.02,-49.63,;60.02,-48.09,;61.35,-50.4,;62.68,-49.63,;62.68,-48.09,;64.02,-47.32,;61.35,-47.32,;64.02,-50.4,;64.02,-51.94,;65.35,-49.63,;66.69,-50.4,;66.69,-51.94,;68.02,-52.71,;68.02,-54.25,;69.35,-55.02,;69.35,-56.56,;68.02,-49.63,;68.02,-48.09,;69.35,-50.4,;70.68,-49.63,;70.68,-48.09,;72.02,-47.32,;72.02,-45.78,;73.35,-45.01,;73.35,-43.47,;72.02,-50.4,;72.02,-51.94,;73.35,-49.63,;74.69,-50.4,;74.69,-51.94,;76.02,-52.71,;77.36,-51.93,;78.69,-52.71,;78.69,-54.25,;80.02,-55.03,;77.36,-55.03,;76.02,-54.25,;76.02,-49.63,;76.02,-48.09,;77.35,-50.4,;78.68,-49.63,;78.68,-48.09,;80.02,-47.32,;80.02,-45.78,;81.35,-48.09,;80.02,-50.4,;80.02,-51.94,;81.35,-49.63,;82.69,-50.4,;82.69,-51.94,;84.02,-49.63,;84.02,-48.09,;85.35,-50.4,;86.68,-49.63,;86.68,-48.09,;88.02,-50.4,;88.02,-51.94,;89.35,-49.63,;90.69,-50.4,;90.69,-51.94,;92.02,-52.71,;89.35,-52.71,;92.02,-49.63,;92.02,-48.09,;93.35,-50.4,;94.68,-49.63,;94.68,-48.09,;96.01,-47.32,;96.01,-45.78,;97.35,-48.09,;96.01,-50.4,;97.35,-49.63,;96.01,-51.94,)|
Structure:
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