Reaction Details Report a problem with these data
Target
Pituitary adenylate cyclase-activating polypeptide type I receptor
Ligand
BDBM50250088
Substrate
n/a
Meas. Tech.
ChEMBL_498612 (CHEMBL966958)
EC50
1030±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:
BDBM50250088
Synonyms:
CHEMBL524528 | [gamma-lactam4,5]PACAP27
Type:
Small organic molecule
Emp. Form.:
C144H226N40O39S
Mol. Mass.:
3173.645
SMILES:
CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N1CC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)C1=O)[C@@H](C)O)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:92.94,143.149,78.82,60.63,37.46,17.22,4.4,154.158,170.174,191.196,204.210,216.221,107.114,115.118,119.126,wD:96.106,84.90,66.76,49.57,26.33,8.13,149.154,161.165,179.183,199.205,209.214,127.132,133.136,(48.81,4.77,;47.47,4,;47.47,2.46,;46.14,1.69,;46.14,.15,;44.81,-.62,;43.47,.15,;43.47,1.69,;42.14,-.62,;42.14,-2.16,;43.47,-2.93,;43.47,-4.47,;42.14,-5.24,;44.81,-5.24,;40.81,.15,;39.47,-.62,;39.47,-2.16,;38.14,.15,;38.14,1.69,;39.47,2.46,;39.47,4,;40.81,4.77,;40.81,6.31,;36.8,-.62,;35.47,.15,;35.47,1.69,;34.14,-.62,;34.14,-2.16,;35.47,-2.93,;35.47,-4.47,;36.8,-5.24,;36.8,-6.78,;35.47,-7.55,;38.14,-7.55,;32.8,.15,;31.47,-.62,;31.47,-2.16,;30.14,.15,;30.14,1.69,;31.47,2.46,;32.81,1.68,;34.15,2.46,;34.15,4,;35.48,4.77,;32.81,4.77,;31.47,4,;28.8,-.62,;27.47,.15,;27.47,1.69,;26.14,-.62,;26.14,-2.16,;27.47,-2.93,;27.47,-4.47,;28.8,-5.24,;28.8,-6.78,;27.47,-7.55,;30.14,-7.55,;24.8,.15,;23.47,-.62,;23.47,-2.16,;22.13,.15,;22.13,1.69,;23.47,2.46,;20.8,-.62,;19.47,.15,;19.47,1.69,;18.13,-.62,;18.13,-2.16,;19.47,-2.93,;20.81,-2.16,;22.14,-2.93,;22.14,-4.48,;23.48,-5.25,;20.81,-5.25,;19.47,-4.48,;16.8,.15,;15.47,-.62,;15.47,-2.16,;14.13,.15,;14.13,1.69,;15.47,2.46,;12.8,-.62,;11.46,.15,;11.46,1.69,;10.13,-.62,;10.13,-2.16,;11.46,-2.93,;12.8,-2.16,;11.46,-4.47,;8.8,.15,;7.46,-.62,;7.46,-2.16,;6.13,.15,;4.8,-.62,;3.46,.15,;3.46,1.69,;2.13,-.62,;2.13,-2.16,;3.46,-2.93,;4.8,-2.16,;6.14,-2.93,;6.14,-4.48,;4.8,-5.25,;3.46,-4.48,;.8,.15,;-.54,-.62,;-.54,-2.16,;-1.87,.15,;-1.87,1.69,;-3.21,2.46,;-3.21,4,;-4.54,1.69,;-3.21,-.62,;-4.61,-.01,;-5.64,-1.15,;-4.87,-2.48,;-5.5,-3.89,;-7.04,-3.86,;-7.78,-2.52,;-7.83,-5.18,;-9.37,-5.15,;-10.12,-3.81,;-11.66,-3.77,;-9.32,-2.49,;-7.09,-6.53,;-7.88,-7.85,;-9.42,-7.82,;-7.13,-9.2,;-5.59,-9.23,;-4.8,-7.91,;-7.93,-10.52,;-9.47,-10.49,;-10.21,-9.14,;-10.26,-11.81,;-11.8,-11.78,;-9.52,-13.16,;-10.31,-14.48,;-11.85,-14.62,;-12.2,-16.12,;-10.88,-16.91,;-9.72,-15.9,;-3.36,-2.16,;-2.22,-3.19,;6.13,1.69,;4.8,2.46,;7.46,2.46,;47.47,-.62,;47.47,-2.16,;48.81,.15,;50.14,-.62,;50.14,-2.16,;51.48,.15,;51.48,1.69,;52.81,-.62,;54.14,.15,;54.14,1.69,;55.48,2.46,;52.81,2.46,;55.48,-.62,;55.48,-2.16,;56.81,.15,;58.14,-.62,;58.14,-2.16,;59.48,-2.93,;59.48,-4.47,;60.81,-5.24,;60.81,-6.78,;59.48,.15,;59.48,1.69,;60.81,-.62,;62.14,.15,;62.14,1.69,;63.48,2.46,;63.48,4,;64.81,4.77,;64.81,6.31,;63.48,-.62,;63.48,-2.16,;64.81,.15,;66.15,-.62,;66.15,-2.16,;67.48,-2.93,;68.82,-2.16,;70.16,-2.93,;70.16,-4.48,;71.49,-5.25,;68.82,-5.25,;67.48,-4.48,;67.48,.15,;67.48,1.69,;68.81,-.62,;70.15,.15,;70.15,1.69,;71.48,2.46,;71.48,4,;72.81,1.69,;71.48,-.62,;71.48,-2.16,;72.81,.15,;74.15,-.62,;74.15,-2.16,;75.48,.15,;75.48,1.69,;76.81,-.62,;78.15,.15,;78.15,1.69,;79.48,-.62,;79.48,-2.16,;80.82,.15,;82.15,-.62,;82.15,-2.16,;83.48,-2.93,;80.82,-2.93,;83.48,.15,;83.48,1.69,;84.82,-.62,;86.15,.15,;86.15,1.69,;87.48,2.46,;87.48,4,;88.82,1.69,;87.48,-.62,;88.82,.15,;87.48,-2.16,)|
Structure:
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