Ki Summary

Reaction Details

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Target

C3a anaphylatoxin chemotactic receptor

Ligand

BDBM50388998

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_832881 (CHEMBL2066643)

IC50

10.96±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

BDBM50388998

n/a

Name

BDBM50388998

Synonyms:

CHEMBL2064012

Type

Small organic molecule

Emp. Form.

C88H136N26O19

Mol. Mass.

1862.1842

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](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=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:99.114,63.69,40.47,29.31,12.16,4.4,122.126,wD:85.98,72.78,51.60,35.35,20.25,117.122,(47,-28.76,;47,-30.3,;48.34,-31.08,;45.67,-31.07,;45.66,-32.61,;44.33,-33.38,;43.01,-32.61,;43,-31.07,;41.67,-33.37,;40.33,-32.61,;39,-33.38,;39,-34.91,;37.66,-32.6,;37.67,-31.07,;39,-30.29,;39.01,-28.75,;40.34,-31.07,;36.34,-33.37,;35,-32.6,;35,-31.06,;33.66,-33.36,;33.66,-34.91,;34.99,-35.68,;34.99,-37.22,;36.33,-37.99,;36.32,-39.53,;32.34,-32.6,;31,-33.37,;31,-34.91,;29.67,-32.6,;29.67,-31.06,;31.01,-30.28,;28.33,-33.37,;27,-32.59,;26.99,-31.06,;25.66,-33.36,;25.66,-34.9,;24.33,-32.6,;22.99,-33.36,;22.99,-34.9,;21.67,-32.59,;21.67,-31.06,;23,-30.28,;23.01,-28.74,;24.33,-27.97,;24.33,-26.44,;23.01,-25.66,;25.67,-25.66,;20.33,-33.36,;19,-32.58,;18.99,-31.05,;17.66,-33.35,;17.66,-34.89,;19,-35.67,;20.33,-34.89,;21.66,-35.67,;21.67,-37.21,;22.99,-37.98,;20.33,-37.97,;18.99,-37.21,;16.33,-32.58,;14.99,-33.35,;14.99,-34.9,;13.66,-32.59,;13.66,-31.04,;15,-30.27,;15,-28.74,;16.33,-27.97,;16.33,-26.42,;12.33,-33.35,;10.99,-32.58,;10.99,-31.04,;9.66,-33.35,;9.66,-34.88,;11,-35.66,;10.99,-37.2,;12.33,-37.97,;12.33,-39.51,;8.33,-32.58,;6.99,-33.34,;6.99,-34.88,;5.66,-32.58,;4.32,-33.34,;2.99,-32.57,;2.99,-31.03,;1.67,-33.34,;1.66,-34.88,;2.99,-35.65,;4.39,-35.03,;5.43,-36.17,;4.66,-37.5,;5.13,-38.97,;4.1,-40.12,;2.59,-39.8,;2.12,-38.33,;3.16,-37.19,;.33,-32.57,;-1.01,-33.34,;-1.01,-34.87,;-2.34,-32.57,;-2.34,-31.03,;-1.01,-30.26,;.4,-30.89,;1.43,-29.75,;.66,-28.41,;1.14,-26.94,;.11,-25.8,;-1.39,-26.12,;-1.88,-27.58,;-.84,-28.73,;-3.68,-33.33,;-5.01,-32.57,;-6.33,-33.34,;-5.01,-31.04,;47,-33.38,;46.99,-34.92,;48.33,-32.61,;49.67,-33.38,;49.67,-34.92,;51,-32.62,;51.01,-31.07,;52.34,-33.38,;53.67,-32.62,;53.67,-31.08,;55,-30.31,;55,-28.77,;56.34,-28,;56.34,-26.46,;55.01,-25.69,;57.67,-25.69,;55,-33.39,;56.33,-32.62,;55,-34.92,)|

Structure