Ki Summary

Reaction Details

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Target

C3a anaphylatoxin chemotactic receptor

Ligand

BDBM50388997

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_832880 (CHEMBL2066642)

EC50

1000±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

BDBM50388997

n/a

Name

BDBM50388997

Synonyms:

CHEMBL2064011

Type

Small organic molecule

Emp. Form.

C90H140N30O20

Mol. Mass.

1962.2636

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](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(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O |r,wU:103.118,85.86,118.124,63.71,40.47,29.31,12.16,4.4,129.133,wD:89.102,74.82,51.60,35.35,20.25,124.129,(47.73,-15.06,;47.74,-16.6,;49.09,-17.36,;46.42,-17.39,;46.43,-18.92,;45.11,-19.7,;43.77,-18.95,;43.75,-17.4,;42.44,-19.73,;41.1,-18.96,;39.78,-19.75,;39.78,-21.29,;38.43,-18.99,;38.43,-17.45,;39.75,-16.67,;39.74,-15.13,;41.09,-17.43,;37.11,-19.78,;35.77,-19.01,;35.75,-17.48,;34.44,-19.79,;34.46,-21.33,;35.79,-22.09,;35.81,-23.64,;37.15,-24.39,;37.16,-25.93,;33.1,-19.04,;31.78,-19.82,;31.79,-21.36,;30.44,-19.06,;30.43,-17.52,;31.75,-16.74,;29.11,-19.84,;27.77,-19.08,;27.75,-17.54,;26.44,-19.87,;26.46,-21.4,;25.1,-19.1,;23.78,-19.89,;23.79,-21.43,;22.44,-19.13,;22.43,-17.59,;23.75,-16.81,;23.74,-15.27,;25.07,-14.49,;25.05,-12.95,;23.72,-12.19,;26.38,-12.16,;21.11,-19.91,;19.77,-19.15,;19.75,-17.61,;18.44,-19.93,;18.46,-21.47,;19.8,-22.23,;21.12,-21.45,;22.46,-22.2,;22.48,-23.75,;23.82,-24.5,;21.15,-24.53,;19.81,-23.76,;17.1,-19.17,;15.78,-19.95,;15.79,-21.49,;14.44,-19.19,;14.43,-17.66,;15.75,-16.88,;15.74,-15.34,;17.07,-14.55,;17.05,-13.02,;15.72,-12.26,;18.38,-12.23,;13.11,-19.98,;11.77,-19.22,;11.75,-17.68,;10.44,-20,;10.46,-21.54,;11.8,-22.3,;11.81,-23.84,;13.15,-24.59,;13.17,-26.13,;11.84,-26.92,;14.5,-26.89,;9.1,-19.24,;7.78,-20.02,;7.79,-21.57,;6.44,-19.27,;5.11,-20.05,;3.78,-19.29,;3.76,-17.75,;2.45,-20.07,;2.46,-21.6,;3.8,-22.37,;5.2,-21.73,;6.24,-22.86,;5.48,-24.2,;5.97,-25.66,;4.95,-26.81,;3.44,-26.51,;2.95,-25.05,;3.98,-23.9,;1.1,-19.31,;-.22,-20.09,;-.21,-21.63,;-1.56,-19.33,;-1.57,-17.8,;-.25,-17.01,;1.16,-17.63,;2.19,-16.47,;1.41,-15.15,;1.86,-13.68,;.83,-12.54,;-.67,-12.88,;-1.14,-14.34,;-.1,-15.48,;-2.89,-20.11,;-4.22,-19.35,;-5.55,-20.12,;-4.23,-17.81,;6.43,-17.72,;5.08,-16.97,;7.75,-16.94,;47.77,-19.68,;47.78,-21.22,;49.1,-18.9,;50.44,-19.66,;50.45,-21.2,;51.77,-18.87,;51.75,-17.34,;53.1,-19.64,;54.43,-18.86,;54.42,-17.31,;55.74,-16.53,;55.73,-15,;57.06,-14.21,;57.04,-12.67,;55.71,-11.92,;58.37,-11.9,;55.77,-19.61,;57.1,-18.83,;55.78,-21.15,)|

Structure