Ki Summary

Reaction Details

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Target

Pituitary adenylate cyclase-activating polypeptide type I receptor

Ligand

BDBM50250090

Substrate

n/a

Meas. Tech.

ChEMBL_498612 (CHEMBL966958)

EC50

35±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:

BDBM50250090

Synonyms:

CHEMBL525453 | [Ind6]PACAP27

Type:

Small organic molecule

Emp. Form.:

C142H222N40O39S

Mol. Mass.:

3145.592

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)N1C(Cc2ccccc12)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:48.50,49.53,63.65,81.84,98.101,121.125,139.143,152.156,168.172,189.194,202.208,214.219,20.22,12.16,wD:55.57,69.71,87.90,110.114,130.134,147.152,159.163,177.181,197.203,207.212,2.2,4.4,26.26,(3.01,.57,;1.97,1.7,;.47,1.37,;.01,-.1,;-.58,2.5,;-2.08,2.16,;-2.15,.63,;-.85,-.2,;-3.51,-.08,;-4.81,.74,;-6.18,.03,;-6.24,-1.51,;-7.48,.86,;-7.41,2.4,;-8.71,3.23,;-10.07,2.51,;-8.64,4.76,;-8.84,.15,;-8.91,-1.39,;-7.61,-2.22,;-10.28,-2.1,;-11.57,-1.27,;-11.51,.27,;-10.34,-3.64,;-11.71,-4.35,;-13.01,-3.52,;-11.78,-5.89,;-13.14,-6.6,;-10.48,-6.72,;-10.55,-8.26,;-11.83,-9.11,;-11.42,-10.6,;-9.88,-10.66,;-9.34,-9.22,;-.12,3.97,;1.39,4.31,;-1.16,5.1,;-.86,6.62,;-2.2,7.37,;-3.33,6.33,;-4.86,6.47,;-5.75,5.22,;-5.1,3.82,;-3.57,3.68,;-2.69,4.93,;.55,7.26,;.64,8.8,;1.83,6.41,;3.16,7.18,;3.16,8.72,;1.83,9.49,;4.5,9.49,;4.5,6.41,;4.5,4.87,;5.83,7.18,;7.17,6.41,;7.17,4.87,;8.5,4.1,;9.83,4.87,;8.5,2.56,;8.5,7.18,;8.5,8.72,;9.83,6.41,;11.17,7.18,;11.17,8.72,;12.5,9.49,;12.5,6.41,;12.5,4.87,;13.83,7.18,;15.17,6.41,;15.17,4.87,;16.5,4.1,;17.84,4.87,;19.18,4.1,;19.18,2.56,;20.51,1.79,;17.84,1.78,;16.5,2.56,;16.5,7.18,;16.5,8.72,;17.84,6.41,;19.17,7.18,;19.17,8.72,;20.5,9.49,;20.5,6.41,;20.5,4.87,;21.84,7.18,;23.17,6.41,;23.17,4.87,;24.5,4.1,;24.5,2.56,;25.84,1.79,;25.84,.25,;24.5,-.52,;27.17,-.52,;24.5,7.18,;24.5,8.72,;25.84,6.41,;27.17,7.18,;27.17,8.72,;28.51,9.49,;29.84,8.72,;31.18,9.49,;31.18,11.04,;32.52,11.81,;29.84,11.83,;28.51,11.04,;28.51,6.41,;28.51,4.87,;29.84,7.18,;31.17,6.41,;31.17,4.87,;32.51,4.1,;32.51,2.56,;33.84,1.79,;33.84,.25,;32.51,-.52,;35.17,-.52,;32.51,7.18,;32.51,8.72,;33.84,6.41,;35.17,7.18,;35.17,8.72,;36.51,9.49,;36.51,11.04,;37.84,11.81,;37.84,13.35,;36.51,6.41,;36.51,4.87,;37.84,7.18,;39.17,6.41,;39.17,4.87,;40.51,4.1,;40.51,2.56,;39.17,1.79,;41.84,1.79,;40.51,7.18,;40.51,8.72,;41.84,6.41,;43.18,7.18,;43.18,8.72,;44.51,9.49,;44.51,11.04,;45.84,11.81,;44.51,6.41,;44.51,4.87,;45.84,7.18,;47.18,6.41,;47.18,4.87,;48.51,7.18,;48.51,8.72,;49.84,6.41,;51.18,7.18,;51.18,8.72,;52.51,9.49,;49.84,9.49,;52.51,6.41,;52.51,4.87,;53.85,7.18,;55.18,6.41,;55.18,4.87,;56.51,4.1,;56.51,2.56,;57.85,1.79,;57.85,.25,;56.51,7.18,;56.51,8.72,;57.85,6.41,;59.18,7.18,;59.18,8.72,;60.51,9.49,;60.51,11.04,;61.85,11.81,;61.85,13.35,;60.51,6.41,;60.51,4.87,;61.85,7.18,;63.18,6.41,;63.18,4.87,;64.52,4.1,;65.85,4.87,;67.19,4.1,;67.19,2.56,;68.53,1.79,;65.85,1.78,;64.52,2.56,;64.52,7.18,;64.52,8.72,;65.85,6.41,;67.18,7.18,;67.18,8.72,;68.52,9.49,;68.52,11.04,;69.85,8.72,;68.52,6.41,;68.52,4.87,;69.85,7.18,;71.18,6.41,;71.18,4.87,;72.52,7.18,;72.52,8.72,;73.85,6.41,;75.18,7.18,;75.18,8.72,;76.52,6.41,;76.52,4.87,;77.85,7.18,;79.19,6.41,;79.19,4.87,;80.52,4.1,;77.85,4.1,;80.52,7.18,;80.52,8.72,;81.85,6.41,;83.19,7.18,;83.19,8.72,;84.52,9.49,;84.52,11.04,;85.85,8.72,;84.52,6.41,;85.85,7.18,;84.52,4.87,)|

Structure: