Ki Summary

Reaction Details

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Target

Pituitary adenylate cyclase-activating polypeptide type I receptor

Ligand

BDBM50250091

Substrate

n/a

Meas. Tech.

ChEMBL_498612 (CHEMBL966958)

EC50

564±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

More Info.:

Get all data from this article, Assay Method

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:

BDBM50250091

Synonyms:

CHEMBL525566 | [Tic6]PACAP27

Type:

Small organic molecule

Emp. Form.:

C143H224N40O39S

Mol. Mass.:

3159.618

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)N1Cc2ccccc2CC1C(=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:26.26,12.16,4.4,49.51,50.54,64.66,82.85,99.102,122.126,140.144,153.157,169.173,190.195,203.209,215.220,wD:20.22,2.2,56.58,70.72,88.91,111.115,131.135,148.153,160.164,178.182,198.204,208.213,(3.49,-44.5,;3.49,-46.04,;4.82,-46.81,;6.16,-46.04,;4.82,-48.35,;3.49,-49.12,;2.16,-48.35,;2.16,-46.81,;.82,-49.12,;-.51,-48.35,;-1.85,-49.12,;-1.85,-50.66,;-3.18,-48.35,;-3.18,-46.81,;-1.85,-46.04,;-.51,-46.81,;-1.85,-44.5,;-4.51,-49.12,;-5.85,-48.35,;-5.85,-46.81,;-7.18,-49.12,;-7.18,-50.66,;-5.85,-51.43,;-8.51,-48.35,;-9.85,-49.12,;-9.85,-50.66,;-11.18,-48.35,;-12.52,-49.12,;-11.18,-46.81,;-9.85,-46.04,;-8.44,-46.67,;-7.4,-45.52,;-8.18,-44.18,;-9.69,-44.5,;6.16,-49.12,;7.48,-48.36,;6.14,-50.66,;4.81,-51.42,;4.81,-52.96,;3.48,-53.73,;3.48,-55.27,;4.82,-56.04,;6.14,-55.27,;6.14,-53.74,;7.48,-52.97,;7.47,-51.43,;8.8,-50.66,;8.8,-49.12,;10.14,-51.43,;11.47,-50.66,;11.47,-49.12,;10.14,-48.35,;12.8,-48.35,;12.8,-51.43,;12.8,-52.97,;14.14,-50.66,;15.47,-51.43,;15.47,-52.97,;16.8,-53.74,;18.14,-52.97,;16.8,-55.28,;16.8,-50.66,;16.8,-49.12,;18.14,-51.43,;19.47,-50.66,;19.47,-49.12,;20.81,-48.35,;20.81,-51.43,;20.81,-52.97,;22.14,-50.66,;23.47,-51.43,;23.47,-52.97,;24.81,-53.74,;26.14,-52.97,;27.48,-53.74,;27.48,-55.29,;28.82,-56.06,;26.14,-56.06,;24.81,-55.29,;24.81,-50.66,;24.81,-49.12,;26.14,-51.43,;27.47,-50.66,;27.47,-49.12,;28.81,-48.35,;28.81,-51.43,;28.81,-52.97,;30.14,-50.66,;31.47,-51.43,;31.47,-52.97,;32.81,-53.74,;32.81,-55.28,;34.14,-56.05,;34.14,-57.59,;32.81,-58.36,;35.48,-58.36,;32.81,-50.66,;32.81,-49.12,;34.14,-51.43,;35.48,-50.66,;35.48,-49.12,;36.81,-48.35,;38.15,-49.13,;39.49,-48.35,;39.49,-46.81,;40.82,-46.04,;38.15,-46.04,;36.81,-46.81,;36.81,-51.43,;36.81,-52.97,;38.14,-50.66,;39.48,-51.43,;39.48,-52.97,;40.81,-53.74,;40.81,-55.28,;42.14,-56.05,;42.14,-57.59,;40.81,-58.36,;43.48,-58.36,;40.81,-50.66,;40.81,-49.12,;42.14,-51.43,;43.48,-50.66,;43.48,-49.12,;44.81,-48.35,;44.81,-46.81,;46.15,-46.04,;46.15,-44.5,;44.81,-51.43,;44.81,-52.97,;46.15,-50.66,;47.48,-51.43,;47.48,-52.97,;48.81,-53.74,;48.81,-55.28,;47.48,-56.05,;50.15,-56.05,;48.81,-50.66,;48.81,-49.12,;50.15,-51.43,;51.48,-50.66,;51.48,-49.12,;52.81,-48.35,;52.81,-46.81,;54.15,-46.04,;52.81,-51.43,;52.81,-52.97,;54.15,-50.66,;55.48,-51.43,;55.48,-52.97,;56.81,-50.66,;56.81,-49.12,;58.15,-51.43,;59.48,-50.66,;59.48,-49.12,;60.82,-48.35,;58.15,-48.35,;60.82,-51.43,;60.82,-52.97,;62.15,-50.66,;63.48,-51.43,;63.48,-52.97,;64.82,-53.74,;64.82,-55.28,;66.15,-56.05,;66.15,-57.59,;64.82,-50.66,;64.82,-49.12,;66.15,-51.43,;67.48,-50.66,;67.48,-49.12,;68.82,-48.35,;68.82,-46.81,;70.15,-46.04,;70.15,-44.5,;68.82,-51.43,;68.82,-52.97,;70.15,-50.66,;71.49,-51.43,;71.49,-52.97,;72.82,-53.74,;74.16,-52.97,;75.5,-53.74,;75.5,-55.29,;76.83,-56.06,;74.16,-56.06,;72.82,-55.29,;72.82,-50.66,;72.82,-49.12,;74.15,-51.43,;75.49,-50.66,;75.49,-49.12,;76.82,-48.35,;76.82,-46.81,;78.15,-49.12,;76.82,-51.43,;76.82,-52.97,;78.15,-50.66,;79.49,-51.43,;79.49,-52.97,;80.82,-50.66,;80.82,-49.12,;82.15,-51.43,;83.49,-50.66,;83.49,-49.12,;84.82,-51.43,;84.82,-52.97,;86.16,-50.66,;87.49,-51.43,;87.49,-52.97,;88.82,-53.74,;86.16,-53.74,;88.82,-50.66,;88.82,-49.12,;90.16,-51.43,;91.49,-50.66,;91.49,-49.12,;92.82,-48.35,;92.82,-46.81,;94.16,-49.12,;92.82,-51.43,;94.16,-50.66,;92.82,-52.97,)|

Structure: