Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250086
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
51.4±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:
BDBM50250086
Synonyms:
CHEMBL502344 | [Aib4]PACAP27
Type:
Small organic molecule
Emp. Form.:
C144H228N40O39S
Mol. Mass.:
3175.661
SMILES:
CC[C@H](C)[C@H](NC(=O)C(C)(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:28.28,14.18,4.4,50.51,51.54,65.66,83.85,100.102,123.126,141.144,154.157,170.173,191.195,204.209,216.220,wD:22.24,2.2,39.39,57.58,71.72,89.91,112.115,132.135,149.153,161.164,179.182,199.204,209.213,(3.37,-38.48,;3.37,-40.02,;4.71,-40.79,;6.04,-40.02,;4.71,-42.33,;3.37,-43.1,;2.04,-42.33,;2.04,-40.8,;.71,-43.1,;-.62,-43.86,;1.48,-44.43,;-.06,-41.77,;-1.59,-41.77,;-2.36,-43.1,;-2.36,-40.44,;-1.59,-39.11,;-2.36,-37.78,;-1.59,-36.45,;-3.89,-37.78,;-3.89,-40.44,;-4.66,-41.77,;-3.89,-43.1,;-6.2,-41.77,;-6.96,-43.1,;-6.2,-44.43,;-6.96,-40.44,;-8.5,-40.44,;-9.27,-41.77,;-9.27,-39.11,;-10.8,-39.11,;-8.5,-37.78,;-9.27,-36.45,;-8.64,-35.05,;-9.78,-34.02,;-11.11,-34.79,;-10.79,-36.29,;6.04,-43.1,;6.04,-44.64,;7.37,-42.33,;8.71,-43.1,;8.71,-44.64,;10.04,-45.41,;11.38,-44.64,;12.72,-45.41,;12.72,-46.96,;11.38,-47.73,;10.04,-46.96,;10.04,-42.33,;10.04,-40.79,;11.37,-43.1,;12.71,-42.33,;12.71,-40.79,;11.37,-40.02,;14.04,-40.02,;14.04,-43.1,;14.04,-44.64,;15.38,-42.33,;16.71,-43.1,;16.71,-44.64,;18.04,-45.41,;19.38,-44.64,;18.04,-46.95,;18.04,-42.33,;18.04,-40.79,;19.38,-43.1,;20.71,-42.33,;20.71,-40.79,;22.04,-40.02,;22.04,-43.1,;22.04,-44.64,;23.38,-42.33,;24.71,-43.1,;24.71,-44.64,;26.05,-45.41,;27.38,-44.64,;28.72,-45.41,;28.72,-46.96,;30.06,-47.73,;27.38,-47.73,;26.05,-46.96,;26.05,-42.33,;26.05,-40.79,;27.38,-43.1,;28.71,-42.33,;28.71,-40.79,;30.05,-40.02,;30.05,-43.1,;30.05,-44.64,;31.38,-42.33,;32.71,-43.1,;32.71,-44.64,;34.05,-45.41,;34.05,-46.95,;35.38,-47.72,;35.38,-49.26,;34.05,-50.03,;36.71,-50.03,;34.05,-42.33,;34.05,-40.79,;35.38,-43.1,;36.71,-42.33,;36.71,-40.79,;38.05,-40.02,;39.39,-40.79,;40.73,-40.02,;40.73,-38.47,;42.06,-37.7,;39.39,-37.7,;38.05,-38.47,;38.05,-43.1,;38.05,-44.64,;39.38,-42.33,;40.72,-43.1,;40.72,-44.64,;42.05,-45.41,;42.05,-46.95,;43.38,-47.72,;43.38,-49.26,;42.05,-50.03,;44.72,-50.03,;42.05,-42.33,;42.05,-40.79,;43.38,-43.1,;44.72,-42.33,;44.72,-40.79,;46.05,-40.02,;46.05,-38.48,;47.38,-37.71,;47.38,-36.17,;46.05,-43.1,;46.05,-44.64,;47.38,-42.33,;48.72,-43.1,;48.72,-44.64,;50.05,-45.41,;50.05,-46.95,;48.72,-47.72,;51.39,-47.72,;50.05,-42.33,;50.05,-40.79,;51.39,-43.1,;52.72,-42.33,;52.72,-40.79,;54.05,-40.02,;54.05,-38.48,;55.39,-37.71,;54.05,-43.1,;54.05,-44.64,;55.39,-42.33,;56.72,-43.1,;56.72,-44.64,;58.05,-42.33,;58.05,-40.79,;59.39,-43.1,;60.72,-42.33,;60.72,-40.79,;62.06,-40.02,;59.39,-40.02,;62.06,-43.1,;62.06,-44.64,;63.39,-42.33,;64.72,-43.1,;64.72,-44.64,;66.06,-45.41,;66.06,-46.95,;67.39,-47.72,;67.39,-49.26,;66.06,-42.33,;66.06,-40.79,;67.39,-43.1,;68.72,-42.33,;68.72,-40.79,;70.06,-40.02,;70.06,-38.48,;71.39,-37.71,;71.39,-36.17,;70.06,-43.1,;70.06,-44.64,;71.39,-42.33,;72.72,-43.1,;72.72,-44.64,;74.06,-45.41,;75.4,-44.64,;76.74,-45.41,;76.74,-46.96,;78.07,-47.73,;75.4,-47.73,;74.06,-46.96,;74.06,-42.33,;74.06,-40.79,;75.39,-43.1,;76.73,-42.33,;76.73,-40.79,;78.06,-40.02,;78.06,-38.48,;79.39,-40.79,;78.06,-43.1,;78.06,-44.64,;79.39,-42.33,;80.73,-43.1,;80.73,-44.64,;82.06,-42.33,;82.06,-40.79,;83.39,-43.1,;84.73,-42.33,;84.73,-40.79,;86.06,-43.1,;86.06,-44.64,;87.4,-42.33,;88.73,-43.1,;88.73,-44.64,;90.06,-45.41,;87.4,-45.41,;90.06,-42.33,;90.06,-40.79,;91.4,-43.1,;92.73,-42.33,;92.73,-40.79,;94.06,-40.02,;94.06,-38.48,;95.4,-40.79,;94.06,-43.1,;95.4,-42.33,;94.06,-44.64,)|
Structure:
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