Ki Summary

Reaction Details

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Target

C3a anaphylatoxin chemotactic receptor

Ligand

BDBM50389005

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_832881 (CHEMBL2066643)

IC50

5.01±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

BDBM50389005

n/a

Name

BDBM50389005

Synonyms:

CHEMBL2064014

Type

Small organic molecule

Emp. Form.

C94H143N31O21

Mol. Mass.

2043.3363

SMILES

CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](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](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:106.122,88.90,121.128,66.75,41.48,29.33,12.16,4.4,135.140,wD:92.106,77.86,52.64,37.37,124.131,20.25,130.136,(47.41,2.03,;47.43,.49,;48.77,-.28,;46.1,-.29,;46.11,-1.83,;44.78,-2.61,;43.45,-1.85,;43.44,-.31,;42.12,-2.62,;40.77,-1.87,;39.45,-2.65,;39.46,-4.18,;38.11,-1.88,;38.1,-.35,;39.43,.44,;39.42,1.98,;40.77,-.33,;36.79,-2.66,;35.44,-1.9,;35.43,-.36,;34.11,-2.67,;34.12,-4.22,;35.46,-4.98,;35.47,-6.52,;36.81,-7.28,;36.82,-8.82,;32.78,-1.92,;31.45,-2.7,;31.46,-4.24,;30.11,-1.94,;30.1,-.4,;31.43,.38,;32.77,-.38,;31.42,1.92,;28.79,-2.71,;27.44,-1.95,;27.43,-.41,;26.11,-2.73,;24.77,-1.98,;23.45,-2.75,;23.46,-4.29,;22.11,-1.99,;22.1,-.46,;23.43,.33,;23.42,1.87,;24.74,2.65,;24.73,4.18,;23.4,4.95,;26.06,4.97,;20.79,-2.77,;19.44,-2,;19.43,-.47,;18.11,-2.78,;18.12,-4.33,;19.47,-5.09,;20.86,-4.45,;21.91,-5.59,;21.14,-6.93,;21.63,-8.39,;20.61,-9.54,;19.1,-9.23,;18.61,-7.76,;19.63,-6.62,;16.77,-2.03,;15.44,-2.8,;15.46,-4.34,;14.11,-2.04,;14.1,-.51,;15.43,.28,;15.41,1.81,;16.74,2.59,;16.73,4.13,;15.4,4.89,;18.06,4.92,;12.79,-2.82,;11.44,-2.06,;11.43,-.52,;10.11,-2.84,;10.12,-4.38,;11.47,-5.15,;11.47,-6.68,;12.81,-7.44,;12.83,-8.98,;11.5,-9.76,;14.15,-9.75,;8.77,-2.08,;7.45,-2.85,;7.46,-4.4,;6.11,-2.1,;4.78,-2.88,;3.44,-2.11,;3.43,-.58,;2.12,-2.89,;2.13,-4.43,;3.46,-5.2,;4.86,-4.56,;5.9,-5.7,;5.15,-7.03,;5.63,-8.49,;4.61,-9.65,;3.09,-9.34,;2.61,-7.87,;3.64,-6.73,;.77,-2.13,;-.56,-2.91,;-.54,-4.45,;-1.89,-2.15,;-1.9,-.62,;-.57,.17,;.84,-.45,;1.86,.7,;1.08,2.03,;1.54,3.5,;.51,4.64,;-.99,4.3,;-1.47,2.84,;-.42,1.7,;-3.22,-2.93,;-4.55,-2.17,;-5.87,-2.94,;-4.56,-.63,;6.1,-.57,;4.75,.21,;7.42,.22,;26.12,-4.27,;24.79,-5.05,;27.46,-5.04,;47.44,-2.59,;47.46,-4.13,;48.77,-1.81,;50.12,-2.57,;50.13,-4.11,;51.45,-1.79,;51.44,-.25,;52.79,-2.55,;54.12,-1.78,;54.1,-.24,;55.43,.54,;55.42,2.09,;56.74,2.87,;56.73,4.4,;55.4,5.17,;58.06,5.18,;55.44,-2.54,;56.77,-1.76,;55.46,-4.07,)|

Structure