Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250078
Substrate
n/a
Meas. Tech.
ChEMBL_498612 (CHEMBL966958)
EC50
7.4±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:
BDBM50250078
Synonyms:
CHEMBL524672 | [Pro2]PACAP27
Type:
Small organic molecule
Emp. Form.:
C144H226N40O38S
Mol. Mass.:
3157.645
SMILES:
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=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:20.19,12.16,4.4,49.51,50.54,64.66,82.85,99.102,122.126,140.144,153.157,169.173,190.195,203.209,215.220,wD:2.2,38.39,56.58,70.72,88.91,111.115,131.135,148.153,160.164,178.182,198.204,208.213,27.28,(.78,-21.73,;.78,-23.27,;2.12,-24.04,;3.45,-23.27,;2.12,-25.58,;.78,-26.35,;-.55,-25.58,;-.55,-24.04,;-1.89,-26.35,;-3.22,-25.58,;-4.55,-26.35,;-4.55,-27.89,;-5.89,-25.58,;-5.89,-24.04,;-4.55,-23.27,;-3.22,-24.04,;-4.55,-21.73,;-7.22,-26.35,;-8.55,-25.58,;-8.55,-24.04,;-10.04,-25.99,;-11.25,-25.03,;-12.54,-25.88,;-12.13,-27.36,;-10.59,-27.43,;-9.74,-28.72,;-8.21,-28.63,;-10.44,-30.09,;-11.97,-30.18,;-9.59,-31.38,;-10.28,-32.76,;-9.58,-34.13,;-10.66,-35.23,;-12.04,-34.54,;-11.8,-33.02,;3.45,-26.35,;3.45,-27.89,;4.78,-25.58,;6.12,-26.35,;6.12,-27.89,;7.45,-28.66,;8.79,-27.89,;10.13,-28.66,;10.13,-30.2,;8.79,-30.98,;7.45,-30.2,;7.45,-25.58,;7.45,-24.04,;8.78,-26.35,;10.12,-25.58,;10.12,-24.04,;8.78,-23.27,;11.45,-23.27,;11.45,-26.35,;11.45,-27.89,;12.78,-25.58,;14.12,-26.35,;14.12,-27.89,;15.45,-28.66,;16.79,-27.89,;15.45,-30.2,;15.45,-25.58,;15.45,-24.04,;16.79,-26.35,;18.12,-25.58,;18.12,-24.04,;19.45,-23.27,;19.45,-26.35,;19.45,-27.89,;20.79,-25.58,;22.12,-26.35,;22.12,-27.89,;23.45,-28.66,;24.79,-27.89,;26.13,-28.66,;26.13,-30.2,;27.46,-30.97,;24.79,-30.98,;23.45,-30.2,;23.45,-25.58,;23.45,-24.04,;24.79,-26.35,;26.12,-25.58,;26.12,-24.04,;27.46,-23.27,;27.46,-26.35,;27.46,-27.89,;28.79,-25.58,;30.12,-26.35,;30.12,-27.89,;31.46,-28.66,;31.46,-30.2,;32.79,-30.97,;32.79,-32.51,;31.46,-33.28,;34.12,-33.28,;31.46,-25.58,;31.46,-24.04,;32.79,-26.35,;34.12,-25.58,;34.12,-24.04,;35.46,-23.27,;36.8,-24.04,;38.13,-23.27,;38.13,-21.72,;39.47,-20.95,;36.8,-20.95,;35.46,-21.72,;35.46,-26.35,;35.46,-27.89,;36.79,-25.58,;38.12,-26.35,;38.12,-27.89,;39.46,-28.66,;39.46,-30.2,;40.79,-30.97,;40.79,-32.51,;39.46,-33.28,;42.13,-33.28,;39.46,-25.58,;39.46,-24.04,;40.79,-26.35,;42.13,-25.58,;42.13,-24.04,;43.46,-23.27,;43.46,-21.73,;44.79,-20.96,;44.79,-19.42,;43.46,-26.35,;43.46,-27.89,;44.79,-25.58,;46.13,-26.35,;46.13,-27.89,;47.46,-28.66,;47.46,-30.2,;46.13,-30.97,;48.79,-30.97,;47.46,-25.58,;47.46,-24.04,;48.79,-26.35,;50.13,-25.58,;50.13,-24.04,;51.46,-23.27,;51.46,-21.73,;52.8,-20.96,;51.46,-26.35,;51.46,-27.89,;52.8,-25.58,;54.13,-26.35,;54.13,-27.89,;55.46,-25.58,;55.46,-24.04,;56.8,-26.35,;58.13,-25.58,;58.13,-24.04,;59.46,-23.27,;56.8,-23.27,;59.46,-26.35,;59.46,-27.89,;60.8,-25.58,;62.13,-26.35,;62.13,-27.89,;63.46,-28.66,;63.46,-30.2,;64.8,-30.97,;64.8,-32.51,;63.46,-25.58,;63.46,-24.04,;64.8,-26.35,;66.13,-25.58,;66.13,-24.04,;67.47,-23.27,;67.47,-21.73,;68.8,-20.96,;68.8,-19.42,;67.47,-26.35,;67.47,-27.89,;68.8,-25.58,;70.13,-26.35,;70.13,-27.89,;71.47,-28.66,;72.81,-27.89,;74.14,-28.66,;74.14,-30.2,;75.48,-30.97,;72.81,-30.98,;71.47,-30.2,;71.47,-25.58,;71.47,-24.04,;72.8,-26.35,;74.13,-25.58,;74.13,-24.04,;75.47,-23.27,;75.47,-21.73,;76.8,-24.04,;75.47,-26.35,;75.47,-27.89,;76.8,-25.58,;78.14,-26.35,;78.14,-27.89,;79.47,-25.58,;79.47,-24.04,;80.8,-26.35,;82.14,-25.58,;82.14,-24.04,;83.47,-26.35,;83.47,-27.89,;84.8,-25.58,;86.14,-26.35,;86.14,-27.89,;87.47,-28.66,;84.8,-28.66,;87.47,-25.58,;87.47,-24.04,;88.8,-26.35,;90.14,-25.58,;90.14,-24.04,;91.47,-23.27,;91.47,-21.73,;92.81,-24.04,;91.47,-26.35,;92.81,-25.58,;91.47,-27.89,)|
Structure:
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