Ki Summary

Reaction Details

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Target

Pituitary adenylate cyclase-activating polypeptide type I receptor

Ligand

BDBM50250064

Substrate

n/a

Meas. Tech.

ChEMBL_498612 (CHEMBL966958)

EC50

140±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:

BDBM50250064

Synonyms:

CHEMBL526552 | [Asn3]PACAP(1-27) | [Asn3]PACAP27

Type:

Small organic molecule

Emp. Form.:

C142H225N41O38S

Mol. Mass.:

3146.623

SMILES:

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=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:26.26,12.16,4.4,48.49,49.52,63.64,81.83,98.100,121.124,139.142,152.155,168.171,189.193,202.207,214.218,wD:20.22,2.2,37.37,55.56,69.70,87.89,110.113,130.133,147.151,159.162,177.180,197.202,207.211,(-.47,-47.1,;-.47,-48.64,;.87,-49.41,;2.2,-48.64,;.87,-50.95,;-.47,-51.72,;-1.8,-50.95,;-1.8,-49.41,;-3.13,-51.72,;-4.47,-50.95,;-5.8,-51.72,;-5.8,-53.26,;-7.14,-50.95,;-7.14,-49.41,;-5.8,-48.64,;-4.47,-49.41,;-5.8,-47.1,;-8.47,-51.72,;-9.8,-50.95,;-9.8,-49.41,;-11.14,-51.72,;-11.14,-53.26,;-9.8,-54.03,;-12.47,-50.95,;-13.8,-51.72,;-13.8,-53.26,;-15.14,-50.95,;-16.48,-51.72,;-15.14,-49.41,;-13.8,-48.64,;-12.39,-49.27,;-11.36,-48.12,;-12.13,-46.78,;-13.64,-47.11,;2.2,-51.72,;2.2,-53.26,;3.53,-50.95,;4.87,-51.72,;4.87,-53.26,;6.2,-54.03,;7.54,-53.26,;8.88,-54.03,;8.88,-55.58,;7.54,-56.35,;6.2,-55.58,;6.2,-50.95,;6.2,-49.41,;7.53,-51.72,;8.87,-50.95,;8.87,-49.41,;7.53,-48.64,;10.2,-48.64,;10.2,-51.72,;10.2,-53.26,;11.54,-50.95,;12.87,-51.72,;12.87,-53.26,;14.2,-54.03,;15.54,-53.26,;14.2,-55.57,;14.2,-50.95,;14.2,-49.41,;15.54,-51.72,;16.87,-50.95,;16.87,-49.41,;18.2,-48.64,;18.2,-51.72,;18.2,-53.26,;19.54,-50.95,;20.87,-51.72,;20.87,-53.26,;22.21,-54.03,;23.54,-53.26,;24.88,-54.03,;24.88,-55.58,;26.22,-56.35,;23.54,-56.35,;22.21,-55.58,;22.21,-50.95,;22.21,-49.41,;23.54,-51.72,;24.87,-50.95,;24.87,-49.41,;26.21,-48.64,;26.21,-51.72,;26.21,-53.26,;27.54,-50.95,;28.87,-51.72,;28.87,-53.26,;30.21,-54.03,;30.21,-55.57,;31.54,-56.34,;31.54,-57.88,;30.21,-58.65,;32.87,-58.65,;30.21,-50.95,;30.21,-49.41,;31.54,-51.72,;32.87,-50.95,;32.87,-49.41,;34.21,-48.64,;35.55,-49.42,;36.88,-48.64,;36.88,-47.1,;38.22,-46.33,;35.55,-46.32,;34.21,-47.1,;34.21,-51.72,;34.21,-53.26,;35.54,-50.95,;36.88,-51.72,;36.88,-53.26,;38.21,-54.03,;38.21,-55.57,;39.54,-56.34,;39.54,-57.88,;38.21,-58.65,;40.88,-58.65,;38.21,-50.95,;38.21,-49.41,;39.54,-51.72,;40.88,-50.95,;40.88,-49.41,;42.21,-48.64,;42.21,-47.1,;43.54,-46.33,;43.54,-44.79,;42.21,-51.72,;42.21,-53.26,;43.54,-50.95,;44.88,-51.72,;44.88,-53.26,;46.21,-54.03,;46.21,-55.57,;44.88,-56.34,;47.54,-56.34,;46.21,-50.95,;46.21,-49.41,;47.54,-51.72,;48.88,-50.95,;48.88,-49.41,;50.21,-48.64,;50.21,-47.1,;51.55,-46.33,;50.21,-51.72,;50.21,-53.26,;51.55,-50.95,;52.88,-51.72,;52.88,-53.26,;54.21,-50.95,;54.21,-49.41,;55.55,-51.72,;56.88,-50.95,;56.88,-49.41,;58.21,-48.64,;55.55,-48.64,;58.21,-51.72,;58.21,-53.26,;59.55,-50.95,;60.88,-51.72,;60.88,-53.26,;62.22,-54.03,;62.22,-55.57,;63.55,-56.34,;63.55,-57.88,;62.22,-50.95,;62.22,-49.41,;63.55,-51.72,;64.88,-50.95,;64.88,-49.41,;66.22,-48.64,;66.22,-47.1,;67.55,-46.33,;67.55,-44.79,;66.22,-51.72,;66.22,-53.26,;67.55,-50.95,;68.88,-51.72,;68.88,-53.26,;70.22,-54.03,;71.56,-53.26,;72.89,-54.03,;72.89,-55.58,;74.23,-56.35,;71.56,-56.35,;70.22,-55.58,;70.22,-50.95,;70.22,-49.41,;71.55,-51.72,;72.88,-50.95,;72.88,-49.41,;74.22,-48.64,;74.22,-47.1,;75.55,-49.41,;74.22,-51.72,;74.22,-53.26,;75.55,-50.95,;76.89,-51.72,;76.89,-53.26,;78.22,-50.95,;78.22,-49.41,;79.55,-51.72,;80.89,-50.95,;80.89,-49.41,;82.22,-51.72,;82.22,-53.26,;83.55,-50.95,;84.89,-51.72,;84.89,-53.26,;86.22,-54.03,;83.55,-54.03,;86.22,-50.95,;86.22,-49.41,;87.55,-51.72,;88.89,-50.95,;88.89,-49.41,;90.22,-48.64,;90.22,-47.1,;91.56,-49.41,;90.22,-51.72,;91.56,-50.95,;90.22,-53.26,)|

Structure: