Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250084
Substrate
n/a
Meas. Tech.
ChEMBL_498612 (CHEMBL966958)
EC50
10.1±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:
BDBM50250084
Synonyms:
CHEMBL500227 | [Aib2]PACAP27
Type:
Small organic molecule
Emp. Form.:
C143H226N40O38S
Mol. Mass.:
3145.635
SMILES:
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)C(C)(C)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:2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(3.44,1.23,;3.44,-.31,;4.78,-1.08,;6.11,-.31,;4.78,-2.62,;3.44,-3.39,;2.11,-2.62,;2.11,-1.08,;.78,-3.39,;-.56,-2.62,;-1.89,-3.39,;-1.89,-4.93,;-3.23,-2.62,;-3.23,-1.08,;-1.89,-.31,;-.56,-1.08,;-1.89,1.23,;-4.56,-3.39,;-5.89,-2.62,;-5.89,-1.09,;-7.22,-3.39,;-8.55,-4.15,;-6.45,-4.72,;-7.99,-2.06,;-9.52,-2.06,;-10.29,-3.39,;-10.29,-.73,;-11.83,-.73,;-9.52,.6,;-10.29,1.93,;-9.67,3.33,;-10.81,4.36,;-12.14,3.59,;-11.82,2.09,;6.11,-3.39,;6.11,-4.93,;7.44,-2.62,;8.78,-3.39,;8.78,-4.93,;10.11,-5.7,;11.45,-4.93,;12.79,-5.7,;12.79,-7.25,;11.45,-8.02,;10.11,-7.25,;10.11,-2.62,;10.11,-1.08,;11.44,-3.39,;12.78,-2.62,;12.78,-1.08,;11.44,-.31,;14.11,-.31,;14.11,-3.39,;14.11,-4.93,;15.45,-2.62,;16.78,-3.39,;16.78,-4.93,;18.11,-5.7,;19.45,-4.93,;18.11,-7.24,;18.11,-2.62,;18.11,-1.08,;19.45,-3.39,;20.78,-2.62,;20.78,-1.08,;22.11,-.31,;22.11,-3.39,;22.11,-4.93,;23.45,-2.62,;24.78,-3.39,;24.78,-4.93,;26.12,-5.7,;27.45,-4.93,;28.79,-5.7,;28.79,-7.25,;30.13,-8.02,;27.45,-8.02,;26.12,-7.25,;26.12,-2.62,;26.12,-1.08,;27.45,-3.39,;28.78,-2.62,;28.78,-1.08,;30.12,-.31,;30.12,-3.39,;30.12,-4.93,;31.45,-2.62,;32.78,-3.39,;32.78,-4.93,;34.12,-5.7,;34.12,-7.24,;35.45,-8.01,;35.45,-9.55,;34.12,-10.32,;36.78,-10.32,;34.12,-2.62,;34.12,-1.08,;35.45,-3.39,;36.78,-2.62,;36.78,-1.08,;38.12,-.31,;39.46,-1.08,;40.79,-.31,;40.79,1.24,;42.13,2.01,;39.46,2.01,;38.12,1.24,;38.12,-3.39,;38.12,-4.93,;39.45,-2.62,;40.79,-3.39,;40.79,-4.93,;42.12,-5.7,;42.12,-7.24,;43.45,-8.01,;43.45,-9.55,;42.12,-10.32,;44.79,-10.32,;42.12,-2.62,;42.12,-1.08,;43.45,-3.39,;44.79,-2.62,;44.79,-1.08,;46.12,-.31,;46.12,1.23,;47.45,2,;47.45,3.54,;46.12,-3.39,;46.12,-4.93,;47.45,-2.62,;48.79,-3.39,;48.79,-4.93,;50.12,-5.7,;50.12,-7.24,;48.79,-8.01,;51.46,-8.01,;50.12,-2.62,;50.12,-1.08,;51.46,-3.39,;52.79,-2.62,;52.79,-1.08,;54.12,-.31,;54.12,1.23,;55.46,2,;54.12,-3.39,;54.12,-4.93,;55.46,-2.62,;56.79,-3.39,;56.79,-4.93,;58.12,-2.62,;58.12,-1.08,;59.46,-3.39,;60.79,-2.62,;60.79,-1.08,;62.12,-.31,;59.46,-.31,;62.12,-3.39,;62.12,-4.93,;63.46,-2.62,;64.79,-3.39,;64.79,-4.93,;66.13,-5.7,;66.13,-7.24,;67.46,-8.01,;67.46,-9.55,;66.13,-2.62,;66.13,-1.08,;67.46,-3.39,;68.79,-2.62,;68.79,-1.08,;70.13,-.31,;70.13,1.23,;71.46,2,;71.46,3.54,;70.13,-3.39,;70.13,-4.93,;71.46,-2.62,;72.79,-3.39,;72.79,-4.93,;74.13,-5.7,;75.47,-4.93,;76.8,-5.7,;76.8,-7.25,;78.14,-8.02,;75.47,-8.02,;74.13,-7.25,;74.13,-2.62,;74.13,-1.08,;75.46,-3.39,;76.79,-2.62,;76.79,-1.08,;78.13,-.31,;78.13,1.23,;79.46,-1.08,;78.13,-3.39,;78.13,-4.93,;79.46,-2.62,;80.8,-3.39,;80.8,-4.93,;82.13,-2.62,;82.13,-1.08,;83.46,-3.39,;84.8,-2.62,;84.8,-1.08,;86.13,-3.39,;86.13,-4.93,;87.46,-2.62,;88.8,-3.39,;88.8,-4.93,;90.13,-5.7,;87.46,-5.7,;90.13,-2.62,;90.13,-1.08,;91.47,-3.39,;92.8,-2.62,;92.8,-1.08,;94.13,-.31,;94.13,1.23,;95.47,-1.08,;94.13,-3.39,;95.47,-2.62,;94.13,-4.93,)|
Structure:
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