Ki Summary

Reaction Details

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Target

Pituitary adenylate cyclase-activating polypeptide type I receptor

Ligand

BDBM50250028

Substrate

n/a

Meas. Tech.

ChEMBL_498612 (CHEMBL966958)

EC50

39.8±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:

BDBM50250028

Synonyms:

CHEMBL525639 | [Ala5]PACAP27

Type:

Small organic molecule

Emp. Form.:

C139H218N40O39S

Mol. Mass.:

3105.528

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](C)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[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:130.133,116.123,107.110,92.94,138.143,78.82,60.63,37.46,17.22,4.4,149.152,165.168,186.190,199.204,211.215,wD:124.129,96.106,84.90,66.76,49.57,26.33,8.13,144.148,156.159,174.177,194.199,204.208,(55.37,-56.75,;54.03,-57.52,;54.03,-59.06,;52.7,-59.83,;52.7,-61.37,;51.37,-62.14,;50.03,-61.37,;50.03,-59.83,;48.7,-62.14,;48.7,-63.68,;50.03,-64.45,;50.03,-65.99,;48.7,-66.76,;51.37,-66.76,;47.36,-61.37,;46.03,-62.14,;46.03,-63.68,;44.7,-61.37,;44.7,-59.83,;46.03,-59.06,;46.03,-57.52,;47.36,-56.75,;47.36,-55.21,;43.36,-62.14,;42.03,-61.37,;42.03,-59.83,;40.7,-62.14,;40.7,-63.68,;42.03,-64.45,;42.03,-65.99,;43.36,-66.76,;43.36,-68.3,;42.03,-69.07,;44.7,-69.07,;39.36,-61.37,;38.03,-62.14,;38.03,-63.68,;36.7,-61.37,;36.7,-59.83,;38.03,-59.06,;39.37,-59.84,;40.71,-59.06,;40.71,-57.52,;42.04,-56.75,;39.37,-56.74,;38.03,-57.52,;35.36,-62.14,;34.03,-61.37,;34.03,-59.83,;32.69,-62.14,;32.69,-63.68,;34.03,-64.45,;34.03,-65.99,;35.36,-66.76,;35.36,-68.3,;34.03,-69.07,;36.7,-69.07,;31.36,-61.37,;30.03,-62.14,;30.03,-63.68,;28.69,-61.37,;28.69,-59.83,;30.03,-59.06,;27.36,-62.14,;26.03,-61.37,;26.03,-59.83,;24.69,-62.14,;24.69,-63.68,;26.03,-64.45,;27.36,-63.68,;28.7,-64.45,;28.7,-66,;30.04,-66.77,;27.36,-66.77,;26.03,-66,;23.36,-61.37,;22.02,-62.14,;22.02,-63.68,;20.69,-61.37,;20.69,-59.83,;22.02,-59.06,;19.36,-62.14,;18.02,-61.37,;18.02,-59.83,;16.69,-62.14,;16.69,-63.68,;18.02,-64.45,;19.36,-63.68,;18.02,-65.99,;15.36,-61.37,;14.02,-62.14,;14.02,-63.68,;12.69,-61.37,;11.36,-62.14,;10.02,-61.37,;10.02,-59.83,;8.69,-62.14,;8.69,-63.68,;10.02,-64.45,;11.36,-63.68,;12.7,-64.45,;12.7,-66,;11.36,-66.77,;10.02,-66,;7.35,-61.37,;6.02,-62.14,;6.02,-63.68,;4.69,-61.37,;4.69,-59.83,;3.35,-62.14,;2.02,-61.37,;2.02,-59.83,;.69,-62.14,;-.65,-61.37,;-1.98,-62.14,;-1.98,-63.68,;-3.31,-61.37,;-3.31,-59.83,;-1.98,-59.06,;-.65,-59.83,;-1.98,-57.52,;-4.65,-62.14,;-5.98,-61.37,;-5.98,-59.83,;-7.32,-62.14,;-7.32,-63.68,;-5.98,-64.45,;-8.65,-61.37,;-9.98,-62.14,;-9.98,-63.68,;-11.32,-61.37,;-12.65,-62.14,;-11.32,-59.83,;-9.98,-59.06,;-8.57,-59.69,;-7.54,-58.54,;-8.31,-57.2,;-9.82,-57.53,;12.69,-59.83,;11.36,-59.06,;14.02,-59.06,;54.03,-62.14,;54.03,-63.68,;55.37,-61.37,;56.7,-62.14,;56.7,-63.68,;58.03,-61.37,;58.03,-59.83,;59.37,-62.14,;60.7,-61.37,;60.7,-59.83,;62.03,-59.06,;59.37,-59.06,;62.03,-62.14,;62.03,-63.68,;63.37,-61.37,;64.7,-62.14,;64.7,-63.68,;66.04,-64.45,;66.04,-65.99,;67.37,-66.76,;67.37,-68.3,;66.04,-61.37,;66.04,-59.83,;67.37,-62.14,;68.7,-61.37,;68.7,-59.83,;70.04,-59.06,;70.04,-57.52,;71.37,-56.75,;71.37,-55.21,;70.04,-62.14,;70.04,-63.68,;71.37,-61.37,;72.7,-62.14,;72.7,-63.68,;74.04,-64.45,;75.38,-63.68,;76.71,-64.45,;76.71,-66,;78.05,-66.77,;75.38,-66.77,;74.04,-66,;74.04,-61.37,;74.04,-59.83,;75.37,-62.14,;76.7,-61.37,;76.7,-59.83,;78.04,-59.06,;78.04,-57.52,;79.37,-59.83,;78.04,-62.14,;78.04,-63.68,;79.37,-61.37,;80.71,-62.14,;80.71,-63.68,;82.04,-61.37,;82.04,-59.83,;83.37,-62.14,;84.71,-61.37,;84.71,-59.83,;86.04,-62.14,;86.04,-63.68,;87.37,-61.37,;88.71,-62.14,;88.71,-63.68,;90.04,-64.45,;87.37,-64.45,;90.04,-61.37,;90.04,-59.83,;91.37,-62.14,;92.71,-61.37,;92.71,-59.83,;94.04,-59.06,;94.04,-57.52,;95.38,-59.83,;94.04,-62.14,;95.38,-61.37,;94.04,-63.68,)|

Structure: