Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250036
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:
BDBM50250036
Synonyms:
CHEMBL506133 | [D-Ser2]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:26.26,20.22,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,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,(2.8,-22.25,;2.8,-23.79,;4.13,-24.56,;5.46,-23.79,;4.13,-26.1,;2.8,-26.87,;1.46,-26.1,;1.46,-24.56,;.13,-26.87,;-1.21,-26.1,;-2.54,-26.87,;-2.54,-28.41,;-3.87,-26.1,;-3.87,-24.56,;-2.54,-23.79,;-1.21,-24.56,;-2.54,-22.25,;-5.21,-26.87,;-6.54,-26.1,;-6.54,-24.56,;-7.87,-26.87,;-7.87,-28.41,;-6.54,-29.18,;-9.21,-26.1,;-10.54,-26.87,;-10.54,-28.41,;-11.87,-26.1,;-13.21,-26.87,;-11.87,-24.56,;-10.54,-23.79,;-9.13,-24.42,;-8.1,-23.27,;-8.87,-21.93,;-10.38,-22.25,;5.46,-26.87,;5.46,-28.41,;6.8,-26.1,;8.13,-26.87,;8.13,-28.41,;9.46,-29.18,;10.8,-28.41,;12.14,-29.18,;12.14,-30.72,;10.8,-31.5,;9.46,-30.72,;9.46,-26.1,;9.46,-24.56,;10.8,-26.87,;12.13,-26.1,;12.13,-24.56,;10.8,-23.79,;13.46,-23.79,;13.46,-26.87,;13.46,-28.41,;14.8,-26.1,;16.13,-26.87,;16.13,-28.41,;17.47,-29.18,;18.8,-28.41,;17.47,-30.72,;17.47,-26.1,;17.47,-24.56,;18.8,-26.87,;20.13,-26.1,;20.13,-24.56,;21.47,-23.79,;21.47,-26.87,;21.47,-28.41,;22.8,-26.1,;24.13,-26.87,;24.13,-28.41,;25.47,-29.18,;26.81,-28.41,;28.14,-29.18,;28.14,-30.72,;29.48,-31.49,;26.81,-31.5,;25.47,-30.72,;25.47,-26.1,;25.47,-24.56,;26.8,-26.87,;28.14,-26.1,;28.14,-24.56,;29.47,-23.79,;29.47,-26.87,;29.47,-28.41,;30.8,-26.1,;32.14,-26.87,;32.14,-28.41,;33.47,-29.18,;33.47,-30.72,;34.8,-31.49,;34.8,-33.03,;33.47,-33.8,;36.14,-33.8,;33.47,-26.1,;33.47,-24.56,;34.8,-26.87,;36.14,-26.1,;36.14,-24.56,;37.47,-23.79,;38.81,-24.56,;40.15,-23.79,;40.15,-22.24,;41.48,-21.47,;38.81,-21.47,;37.47,-22.24,;37.47,-26.87,;37.47,-28.41,;38.8,-26.1,;40.14,-26.87,;40.14,-28.41,;41.47,-29.18,;41.47,-30.72,;42.81,-31.49,;42.81,-33.03,;41.47,-33.8,;44.14,-33.8,;41.47,-26.1,;41.47,-24.56,;42.81,-26.87,;44.14,-26.1,;44.14,-24.56,;45.47,-23.79,;45.47,-22.25,;46.81,-21.48,;46.81,-19.94,;45.47,-26.87,;45.47,-28.41,;46.81,-26.1,;48.14,-26.87,;48.14,-28.41,;49.47,-29.18,;49.47,-30.72,;48.14,-31.49,;50.81,-31.49,;49.47,-26.1,;49.47,-24.56,;50.81,-26.87,;52.14,-26.1,;52.14,-24.56,;53.47,-23.79,;53.47,-22.25,;54.81,-21.48,;53.47,-26.87,;53.47,-28.41,;54.81,-26.1,;56.14,-26.87,;56.14,-28.41,;57.48,-26.1,;57.48,-24.56,;58.81,-26.87,;60.14,-26.1,;60.14,-24.56,;61.48,-23.79,;58.81,-23.79,;61.48,-26.87,;61.48,-28.41,;62.81,-26.1,;64.14,-26.87,;64.14,-28.41,;65.48,-29.18,;65.48,-30.72,;66.81,-31.49,;66.81,-33.03,;65.48,-26.1,;65.48,-24.56,;66.81,-26.87,;68.14,-26.1,;68.14,-24.56,;69.48,-23.79,;69.48,-22.25,;70.81,-21.48,;70.81,-19.94,;69.48,-26.87,;69.48,-28.41,;70.81,-26.1,;72.15,-26.87,;72.15,-28.41,;73.48,-29.18,;74.82,-28.41,;76.16,-29.18,;76.16,-30.72,;77.49,-31.49,;74.82,-31.5,;73.48,-30.72,;73.48,-26.1,;73.48,-24.56,;74.81,-26.87,;76.15,-26.1,;76.15,-24.56,;77.48,-23.79,;77.48,-22.25,;78.81,-24.56,;77.48,-26.87,;77.48,-28.41,;78.81,-26.1,;80.15,-26.87,;80.15,-28.41,;81.48,-26.1,;81.48,-24.56,;82.81,-26.87,;84.15,-26.1,;84.15,-24.56,;85.48,-26.87,;85.48,-28.41,;86.82,-26.1,;88.15,-26.87,;88.15,-28.41,;89.48,-29.18,;86.82,-29.18,;89.48,-26.1,;89.48,-24.56,;90.82,-26.87,;92.15,-26.1,;92.15,-24.56,;93.48,-23.79,;93.48,-22.25,;94.82,-24.56,;93.48,-26.87,;94.82,-26.1,;93.48,-28.41,)|
Structure:
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