Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250018
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
8.3±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:
BDBM50250018
Synonyms:
CHEMBL524852 | 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:26.26,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,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,(2.22,-11.33,;2.22,-12.87,;3.55,-13.64,;4.88,-12.87,;3.55,-15.18,;2.22,-15.95,;.88,-15.18,;.88,-13.64,;-.45,-15.95,;-1.79,-15.18,;-3.12,-15.95,;-3.12,-17.49,;-4.45,-15.18,;-4.45,-13.64,;-3.12,-12.87,;-1.79,-13.64,;-3.12,-11.33,;-5.79,-15.95,;-7.12,-15.18,;-7.12,-13.64,;-8.45,-15.95,;-8.45,-17.49,;-7.12,-18.26,;-9.79,-15.18,;-11.12,-15.95,;-11.12,-17.49,;-12.45,-15.18,;-13.79,-15.95,;-12.45,-13.64,;-11.12,-12.87,;-9.71,-13.5,;-8.68,-12.35,;-9.45,-11.01,;-10.96,-11.33,;4.88,-15.95,;4.88,-17.49,;6.22,-15.18,;7.55,-15.95,;7.55,-17.49,;8.88,-18.26,;10.22,-17.49,;11.56,-18.26,;11.56,-19.8,;10.22,-20.58,;8.88,-19.8,;8.88,-15.18,;8.88,-13.64,;10.22,-15.95,;11.55,-15.18,;11.55,-13.64,;10.22,-12.87,;12.89,-12.87,;12.89,-15.95,;12.89,-17.49,;14.22,-15.18,;15.55,-15.95,;15.55,-17.49,;16.89,-18.26,;18.22,-17.49,;16.89,-19.8,;16.89,-15.18,;16.89,-13.64,;18.22,-15.95,;19.55,-15.18,;19.55,-13.64,;20.89,-12.87,;20.89,-15.95,;20.89,-17.49,;22.22,-15.18,;23.55,-15.95,;23.55,-17.49,;24.89,-18.26,;26.23,-17.49,;27.57,-18.26,;27.57,-19.8,;28.9,-20.57,;26.23,-20.58,;24.89,-19.8,;24.89,-15.18,;24.89,-13.64,;26.22,-15.95,;27.56,-15.18,;27.56,-13.64,;28.89,-12.87,;28.89,-15.95,;28.89,-17.49,;30.22,-15.18,;31.56,-15.95,;31.56,-17.49,;32.89,-18.26,;32.89,-19.8,;34.22,-20.57,;34.22,-22.11,;32.89,-22.88,;35.56,-22.88,;32.89,-15.18,;32.89,-13.64,;34.22,-15.95,;35.56,-15.18,;35.56,-13.64,;36.89,-12.87,;38.23,-13.64,;39.57,-12.87,;39.57,-11.32,;40.9,-10.55,;38.23,-10.55,;36.89,-11.32,;36.89,-15.95,;36.89,-17.49,;38.23,-15.18,;39.56,-15.95,;39.56,-17.49,;40.89,-18.26,;40.89,-19.8,;42.23,-20.57,;42.23,-22.11,;40.89,-22.88,;43.56,-22.88,;40.89,-15.18,;40.89,-13.64,;42.23,-15.95,;43.56,-15.18,;43.56,-13.64,;44.89,-12.87,;44.89,-11.33,;46.23,-10.56,;46.23,-9.02,;44.89,-15.95,;44.89,-17.49,;46.23,-15.18,;47.56,-15.95,;47.56,-17.49,;48.89,-18.26,;48.89,-19.8,;47.56,-20.57,;50.23,-20.57,;48.89,-15.18,;48.89,-13.64,;50.23,-15.95,;51.56,-15.18,;51.56,-13.64,;52.9,-12.87,;52.9,-11.33,;54.23,-10.56,;52.9,-15.95,;52.9,-17.49,;54.23,-15.18,;55.56,-15.95,;55.56,-17.49,;56.9,-15.18,;56.9,-13.64,;58.23,-15.95,;59.56,-15.18,;59.56,-13.64,;60.9,-12.87,;58.23,-12.87,;60.9,-15.95,;60.9,-17.49,;62.23,-15.18,;63.57,-15.95,;63.57,-17.49,;64.9,-18.26,;64.9,-19.8,;66.23,-20.57,;66.23,-22.11,;64.9,-15.18,;64.9,-13.64,;66.23,-15.95,;67.57,-15.18,;67.57,-13.64,;68.9,-12.87,;68.9,-11.33,;70.23,-10.56,;70.23,-9.02,;68.9,-15.95,;68.9,-17.49,;70.23,-15.18,;71.57,-15.95,;71.57,-17.49,;72.9,-18.26,;74.24,-17.49,;75.58,-18.26,;75.58,-19.8,;76.91,-20.57,;74.24,-20.58,;72.9,-19.8,;72.9,-15.18,;72.9,-13.64,;74.23,-15.95,;75.57,-15.18,;75.57,-13.64,;76.9,-12.87,;76.9,-11.33,;78.24,-13.64,;76.9,-15.95,;76.9,-17.49,;78.24,-15.18,;79.57,-15.95,;79.57,-17.49,;80.9,-15.18,;80.9,-13.64,;82.24,-15.95,;83.57,-15.18,;83.57,-13.64,;84.9,-15.95,;84.9,-17.49,;86.24,-15.18,;87.57,-15.95,;87.57,-17.49,;88.91,-18.26,;86.24,-18.26,;88.91,-15.18,;88.91,-13.64,;90.24,-15.95,;91.57,-15.18,;91.57,-13.64,;92.91,-12.87,;92.91,-11.33,;94.24,-13.64,;92.91,-15.95,;94.24,-15.18,;92.91,-17.49,)|
Structure:
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