Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250080
Substrate
n/a
Meas. Tech.
ChEMBL_498611 (CHEMBL966957)
IC50
8.5±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:
BDBM50250080
Synonyms:
CHEMBL524495 | [Hyp2]PACAP27
Type:
Small organic molecule
Emp. Form.:
C144H226N40O39S
Mol. Mass.:
3173.645
SMILES:
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=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:20.19,12.16,4.4,50.52,51.55,65.67,83.86,100.103,123.127,141.145,154.158,170.174,191.196,204.210,216.221,wD:2.2,39.40,57.59,71.73,89.92,112.116,132.136,149.154,161.165,179.183,199.205,209.214,22.22,28.29,(.66,6.05,;.66,4.51,;1.99,3.74,;3.32,4.51,;1.99,2.2,;.66,1.43,;-.68,2.2,;-.68,3.74,;-2.01,1.43,;-3.35,2.2,;-4.68,1.43,;-4.68,-.11,;-6.01,2.2,;-6.01,3.74,;-4.68,4.51,;-3.35,3.74,;-4.68,6.05,;-7.35,1.43,;-8.68,2.2,;-8.68,3.74,;-10.01,1.43,;-11.43,2.06,;-12.46,.91,;-13.99,1.07,;-11.69,-.42,;-10.18,-.1,;-9.04,-1.13,;-7.58,-.66,;-9.36,-2.64,;-10.83,-3.11,;-8.22,-3.67,;-8.55,-5.18,;-9.96,-5.81,;-9.8,-7.34,;-8.3,-7.67,;-7.53,-6.33,;3.32,1.43,;3.32,-.11,;4.66,2.2,;5.99,1.43,;5.99,-.11,;7.32,-.88,;8.66,-.1,;10,-.88,;10,-2.42,;8.66,-3.19,;7.32,-2.42,;7.32,2.2,;7.32,3.74,;8.66,1.43,;9.99,2.2,;9.99,3.74,;8.66,4.51,;11.32,4.51,;11.32,1.43,;11.32,-.11,;12.66,2.2,;13.99,1.43,;13.99,-.11,;15.33,-.88,;16.66,-.11,;15.33,-2.42,;15.33,2.2,;15.33,3.74,;16.66,1.43,;17.99,2.2,;17.99,3.74,;19.33,4.51,;19.33,1.43,;19.33,-.11,;20.66,2.2,;21.99,1.43,;21.99,-.11,;23.33,-.88,;24.67,-.1,;26,-.88,;26,-2.42,;27.34,-3.19,;24.67,-3.19,;23.33,-2.42,;23.33,2.2,;23.33,3.74,;24.66,1.43,;26,2.2,;26,3.74,;27.33,4.51,;27.33,1.43,;27.33,-.11,;28.66,2.2,;30,1.43,;30,-.11,;31.33,-.88,;31.33,-2.42,;32.66,-3.19,;32.66,-4.73,;31.33,-5.5,;34,-5.5,;31.33,2.2,;31.33,3.74,;32.66,1.43,;34,2.2,;34,3.74,;35.33,4.51,;36.67,3.74,;38.01,4.51,;38.01,6.06,;39.34,6.83,;36.67,6.83,;35.33,6.06,;35.33,1.43,;35.33,-.11,;36.66,2.2,;38,1.43,;38,-.11,;39.33,-.88,;39.33,-2.42,;40.67,-3.19,;40.67,-4.73,;39.33,-5.5,;42,-5.5,;39.33,2.2,;39.33,3.74,;40.67,1.43,;42,2.2,;42,3.74,;43.33,4.51,;43.33,6.05,;44.67,6.82,;44.67,8.36,;43.33,1.43,;43.33,-.11,;44.67,2.2,;46,1.43,;46,-.11,;47.33,-.88,;47.33,-2.42,;46,-3.19,;48.67,-3.19,;47.33,2.2,;47.33,3.74,;48.67,1.43,;50,2.2,;50,3.74,;51.34,4.51,;51.34,6.05,;52.67,6.82,;51.34,1.43,;51.34,-.11,;52.67,2.2,;54,1.43,;54,-.11,;55.34,2.2,;55.34,3.74,;56.67,1.43,;58,2.2,;58,3.74,;59.34,4.51,;56.67,4.51,;59.34,1.43,;59.34,-.11,;60.67,2.2,;62,1.43,;62,-.11,;63.34,-.88,;63.34,-2.42,;64.67,-3.19,;64.67,-4.73,;63.34,2.2,;63.34,3.74,;64.67,1.43,;66.01,2.2,;66.01,3.74,;67.34,4.51,;67.34,6.05,;68.67,6.82,;68.67,8.36,;67.34,1.43,;67.34,-.11,;68.67,2.2,;70.01,1.43,;70.01,-.11,;71.34,-.88,;72.68,-.1,;74.02,-.88,;74.02,-2.42,;75.35,-3.19,;72.68,-3.19,;71.34,-2.42,;71.34,2.2,;71.34,3.74,;72.67,1.43,;74.01,2.2,;74.01,3.74,;75.34,4.51,;75.34,6.05,;76.67,3.74,;75.34,1.43,;75.34,-.11,;76.67,2.2,;78.01,1.43,;78.01,-.11,;79.34,2.2,;79.34,3.74,;80.68,1.43,;82.01,2.2,;82.01,3.74,;83.34,1.43,;83.34,-.11,;84.68,2.2,;86.01,1.43,;86.01,-.11,;87.34,-.88,;84.68,-.88,;87.34,2.2,;87.34,3.74,;88.68,1.43,;90.01,2.2,;90.01,3.74,;91.35,4.51,;91.35,6.05,;92.68,3.74,;91.35,1.43,;92.68,2.2,;91.35,-.11,)|
Structure:
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