Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250022
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
5.1±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:
BDBM50250022
Synonyms:
CHEMBL525392 | [Ala2]PACAP27
Type:
Small organic molecule
Emp. Form.:
C142H224N40O38S
Mol. Mass.:
3131.608
SMILES:
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](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:25.25,12.16,4.4,47.48,48.51,62.63,80.82,97.99,120.123,138.141,151.154,167.170,188.192,201.206,213.217,wD:20.20,2.2,36.36,54.55,68.69,86.88,109.112,129.132,146.150,158.161,176.179,196.201,206.210,(4.02,-45.96,;4.02,-47.5,;5.35,-48.27,;6.69,-47.5,;5.35,-49.81,;4.02,-50.58,;2.69,-49.81,;2.69,-48.27,;1.35,-50.58,;.02,-49.81,;-1.32,-50.58,;-1.32,-52.12,;-2.65,-49.81,;-2.65,-48.27,;-1.32,-47.5,;.02,-48.27,;-1.32,-45.96,;-3.98,-50.58,;-5.32,-49.81,;-5.32,-48.27,;-6.65,-50.58,;-6.65,-52.12,;-7.98,-49.81,;-9.32,-50.58,;-9.32,-52.12,;-10.65,-49.81,;-11.99,-50.58,;-10.65,-48.27,;-9.32,-47.5,;-7.91,-48.13,;-6.87,-46.98,;-7.64,-45.64,;-9.16,-45.96,;6.69,-50.58,;6.69,-52.12,;8.02,-49.81,;9.35,-50.58,;9.35,-52.12,;10.69,-52.89,;12.03,-52.11,;13.36,-52.89,;13.36,-54.43,;12.03,-55.2,;10.69,-54.43,;10.69,-49.81,;10.69,-48.27,;12.02,-50.58,;13.36,-49.81,;13.36,-48.27,;12.02,-47.5,;14.69,-47.5,;14.69,-50.58,;14.69,-52.12,;16.02,-49.81,;17.36,-50.58,;17.36,-52.12,;18.69,-52.89,;20.02,-52.12,;18.69,-54.43,;18.69,-49.81,;18.69,-48.27,;20.02,-50.58,;21.36,-49.81,;21.36,-48.27,;22.69,-47.5,;22.69,-50.58,;22.69,-52.12,;24.02,-49.81,;25.36,-50.58,;25.36,-52.12,;26.69,-52.89,;28.03,-52.11,;29.37,-52.89,;29.37,-54.43,;30.7,-55.2,;28.03,-55.2,;26.69,-54.43,;26.69,-49.81,;26.69,-48.27,;28.03,-50.58,;29.36,-49.81,;29.36,-48.27,;30.69,-47.5,;30.69,-50.58,;30.69,-52.12,;32.03,-49.81,;33.36,-50.58,;33.36,-52.12,;34.69,-52.89,;34.69,-54.43,;36.03,-55.2,;36.03,-56.74,;34.69,-57.51,;37.36,-57.51,;34.69,-49.81,;34.69,-48.27,;36.03,-50.58,;37.36,-49.81,;37.36,-48.27,;38.7,-47.5,;40.03,-48.27,;41.37,-47.5,;41.37,-45.95,;42.71,-45.18,;40.03,-45.18,;38.7,-45.95,;38.7,-50.58,;38.7,-52.12,;40.03,-49.81,;41.36,-50.58,;41.36,-52.12,;42.7,-52.89,;42.7,-54.43,;44.03,-55.2,;44.03,-56.74,;42.7,-57.51,;45.36,-57.51,;42.7,-49.81,;42.7,-48.27,;44.03,-50.58,;45.36,-49.81,;45.36,-48.27,;46.7,-47.5,;46.7,-45.96,;48.03,-45.19,;48.03,-43.65,;46.7,-50.58,;46.7,-52.12,;48.03,-49.81,;49.37,-50.58,;49.37,-52.12,;50.7,-52.89,;50.7,-54.43,;49.37,-55.2,;52.03,-55.2,;50.7,-49.81,;50.7,-48.27,;52.03,-50.58,;53.37,-49.81,;53.37,-48.27,;54.7,-47.5,;54.7,-45.96,;56.03,-45.19,;54.7,-50.58,;54.7,-52.12,;56.03,-49.81,;57.37,-50.58,;57.37,-52.12,;58.7,-49.81,;58.7,-48.27,;60.04,-50.58,;61.37,-49.81,;61.37,-48.27,;62.7,-47.5,;60.04,-47.5,;62.7,-50.58,;62.7,-52.12,;64.04,-49.81,;65.37,-50.58,;65.37,-52.12,;66.7,-52.89,;66.7,-54.43,;68.04,-55.2,;68.04,-56.74,;66.7,-49.81,;66.7,-48.27,;68.04,-50.58,;69.37,-49.81,;69.37,-48.27,;70.71,-47.5,;70.71,-45.96,;72.04,-45.19,;72.04,-43.65,;70.71,-50.58,;70.71,-52.12,;72.04,-49.81,;73.37,-50.58,;73.37,-52.12,;74.71,-52.89,;76.04,-52.11,;77.38,-52.89,;77.38,-54.43,;78.72,-55.2,;76.04,-55.2,;74.71,-54.43,;74.71,-49.81,;74.71,-48.27,;76.04,-50.58,;77.37,-49.81,;77.37,-48.27,;78.71,-47.5,;78.71,-45.96,;80.04,-48.27,;78.71,-50.58,;78.71,-52.12,;80.04,-49.81,;81.37,-50.58,;81.37,-52.12,;82.71,-49.81,;82.71,-48.27,;84.04,-50.58,;85.38,-49.81,;85.38,-48.27,;86.71,-50.58,;86.71,-52.12,;88.04,-49.81,;89.38,-50.58,;89.38,-52.12,;90.71,-52.89,;88.04,-52.89,;90.71,-49.81,;90.71,-48.27,;92.04,-50.58,;93.38,-49.81,;93.38,-48.27,;94.71,-47.5,;94.71,-45.96,;96.05,-48.27,;94.71,-50.58,;96.05,-49.81,;94.71,-52.12,)|
Structure:
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