Ki Summary

Reaction Details

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Target

C3a anaphylatoxin chemotactic receptor

Ligand

BDBM50389006

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_832881 (CHEMBL2066643)

IC50

63.1±n/a nM

Citation

Bellows-Peterson, ML; Fung, HK; Floudas, CA; Kieslich, CA; Zhang, L; Morikis, D; Wareham, KJ; Monk, PN; Hawksworth, OA; Woodruff, TM De novo peptide design with C3a receptor agonist and antagonist activities: theoretical predictions and experimental validation. J Med Chem55:4159-68 (2012) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

C3a anaphylatoxin chemotactic receptor

Name:

C3a anaphylatoxin chemotactic receptor

Synonyms:

AZ3B | C3AR | C3AR1 | C3AR_HUMAN | C3R1 | C3a-R | HNFAG09

Type:

PROTEIN

Mol. Mass.:

53864.66

Organism:

Homo sapiens (Human)

Description:

ChEMBL_642034

Residue:

482

Sequence:

MASFSAETNSTDLLSQPWNEPPVILSMVILSLTFLLGLPGNGLVLWVAGLKMQRTVNTIW
FLHLTLADLLCCLSLPFSLAHLALQGQWPYGRFLCKLIPSIIVLNMFASVFLLTAISLDR
CLVVFKPIWCQNHRNVGMACSICGCIWVVAFVMCIPVFVYREIFTTDNHNRCGYKFGLSS
SLDYPDFYGDPLENRSLENIVQPPGEMNDRLDPSSFQTNDHPWTVPTVFQPQTFQRPSAD
SLPRGSARLTSQNLYSNVFKPADVVSPKIPSGFPIEDHETSPLDNSDAFLSTHLKLFPSA
SSNSFYESELPQGFQDYYNLGQFTDDDQVPTPLVAITITRLVVGFLLPSVIMIACYSFIV
FRMQRGRFAKSQSKTFRVAVVVVAVFLVCWTPYHIFGVLSLLTDPETPLGKTLMSWDHVC
IALASANSCFNPFLYALLGKDFRKKARQSIQGILEAAFSEELTRSTHCPSNNVISERNST
TV

BDBM50389006

n/a

Name

BDBM50389006

Synonyms:

CHEMBL2064020

Type

Small organic molecule

Emp. Form.

C91H139N31O19

Mol. Mass.

1971.2737

SMILES

CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:107.123,87.91,65.74,40.47,29.31,12.16,4.4,130.135,wD:93.107,76.85,51.63,35.35,20.25,125.131,(42.57,1.47,;42.59,-.07,;43.93,-.82,;41.26,-.85,;41.27,-2.4,;39.95,-3.19,;38.61,-2.41,;38.59,-.89,;37.29,-3.2,;35.95,-2.45,;34.62,-3.23,;34.63,-4.77,;33.27,-2.48,;33.26,-.94,;34.59,-.15,;34.57,1.38,;35.93,-.9,;31.95,-3.26,;30.61,-2.5,;30.59,-.97,;29.28,-3.28,;29.3,-4.82,;30.64,-5.58,;30.66,-7.12,;32,-7.88,;32.01,-9.42,;27.94,-2.53,;26.62,-3.32,;26.63,-4.85,;25.28,-2.55,;25.26,-1.02,;26.58,-.24,;23.95,-3.34,;22.6,-2.58,;22.6,-1.05,;21.28,-3.37,;21.3,-4.91,;19.94,-2.61,;18.62,-3.41,;18.63,-4.94,;17.28,-2.64,;17.26,-1.11,;18.58,-.32,;18.57,1.21,;19.89,2,;19.87,3.54,;18.53,4.29,;21.2,4.32,;15.96,-3.43,;14.61,-2.68,;14.6,-1.14,;13.28,-3.46,;13.3,-5,;14.64,-5.75,;16.04,-5.11,;17.08,-6.24,;16.33,-7.58,;16.82,-9.04,;15.8,-10.2,;14.29,-9.9,;13.8,-8.44,;14.82,-7.28,;11.94,-2.7,;10.62,-3.49,;10.64,-5.03,;9.28,-2.73,;9.26,-1.19,;10.58,-.41,;10.57,1.13,;11.89,1.92,;11.87,3.45,;10.53,4.2,;13.2,4.23,;7.95,-3.51,;6.61,-2.76,;6.59,-1.22,;5.28,-3.54,;5.3,-5.08,;6.64,-5.84,;6.66,-7.38,;8,-8.13,;8.01,-9.67,;6.69,-10.45,;9.36,-10.43,;3.94,-2.79,;2.61,-3.57,;2.63,-5.11,;1.27,-2.82,;1.26,-1.27,;2.58,-.49,;-.05,-3.6,;-1.39,-2.84,;-1.41,-1.3,;-2.72,-3.63,;-2.7,-5.17,;-1.36,-5.92,;.04,-5.28,;1.08,-6.42,;.32,-7.76,;.82,-9.22,;-.2,-10.37,;-1.71,-10.07,;-2.2,-8.61,;-1.19,-7.45,;-4.06,-2.87,;-5.39,-3.66,;-5.37,-5.2,;-6.73,-2.9,;-6.74,-1.36,;-5.42,-.57,;-4.01,-1.18,;-2.99,-.03,;-3.77,1.3,;-3.31,2.77,;-4.36,3.9,;-5.85,3.56,;-6.32,2.09,;-5.27,.96,;-8.05,-3.68,;-9.38,-2.92,;-10.71,-3.69,;-9.39,-1.39,;42.61,-3.15,;42.63,-4.69,;43.94,-2.37,;45.29,-3.12,;45.3,-4.66,;46.61,-2.34,;46.59,-.8,;47.95,-3.09,;49.28,-2.31,;49.27,-.77,;50.59,.02,;50.57,1.55,;51.89,2.35,;51.88,3.88,;50.53,4.63,;53.21,4.66,;50.62,-3.07,;51.94,-2.28,;50.63,-4.61,)|

Structure