Ki Summary

Reaction Details

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Target

Pituitary adenylate cyclase-activating polypeptide type I receptor

Ligand

BDBM50606528

Substrate

n/a

Meas. Tech.

ChEMBL_2260454 (CHEMBL5215465)

IC50

3.5±n/a nM

Citation

Hu, E; Hong, FT; Aral, J; Long, J; Piper, DE; Poppe, L; Andrews, KL; Hager, T; Davis, C; Li, H; Wong, P; Gavva, N; Shi, L; Zhu, DXD; Lehto, SG; Xu, C; Miranda, LP Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model. J Med Chem 64:3427-3438 (2021) [PubMed]

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:

BDBM50606528

Synonyms:

CHEMBL5219662

Type:

Small organic molecule

Emp. Form.:

C187H309N57O47S

Mol. Mass.:

4139.873

SMILES:

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(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](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O |r|

Structure: