Ki Summary

Reaction Details

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Target

C3a anaphylatoxin chemotactic receptor

Ligand

BDBM50389003

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_832880 (CHEMBL2066642)

EC50

223.87±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

BDBM50389003

n/a

Name

BDBM50389003

Synonyms:

CHEMBL2064018

Type

Small organic molecule

Emp. Form.

C92H139N31O20

Mol. Mass.

1999.2838

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](CC(O)=O)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:109.125,87.93,65.74,40.47,29.31,12.16,4.4,132.137,wD:95.109,76.85,51.63,35.35,20.25,127.133,(46.4,-15.18,;46.39,-16.72,;47.73,-17.49,;45.05,-17.49,;45.05,-19.03,;43.72,-19.8,;42.38,-19.02,;42.39,-17.48,;41.05,-19.8,;39.72,-19.02,;38.38,-19.78,;38.38,-21.32,;37.05,-19.01,;37.05,-17.48,;38.39,-16.7,;38.39,-15.16,;39.72,-17.48,;35.71,-19.78,;34.38,-19.01,;34.38,-17.47,;33.04,-19.77,;33.04,-21.31,;34.37,-22.09,;34.37,-23.63,;35.7,-24.4,;35.7,-25.94,;31.71,-19,;30.38,-19.77,;30.37,-21.31,;29.04,-18.99,;29.05,-17.46,;30.38,-16.69,;27.7,-19.77,;26.37,-18.99,;26.38,-17.45,;25.04,-19.76,;25.03,-21.3,;23.71,-18.99,;22.37,-19.75,;22.37,-21.29,;21.04,-18.98,;21.04,-17.44,;22.38,-16.67,;22.38,-15.13,;23.71,-14.37,;23.72,-12.82,;22.38,-12.05,;25.06,-12.05,;19.71,-19.75,;18.38,-18.97,;18.38,-17.43,;17.03,-19.74,;17.03,-21.28,;18.36,-22.05,;19.77,-21.43,;20.8,-22.58,;20.03,-23.91,;20.5,-25.38,;19.47,-26.52,;17.96,-26.19,;17.49,-24.73,;18.52,-23.59,;15.7,-18.97,;14.37,-19.73,;14.37,-21.28,;13.04,-18.96,;13.04,-17.43,;14.37,-16.65,;14.38,-15.11,;15.71,-14.35,;15.71,-12.81,;14.38,-12.03,;17.05,-12.04,;11.7,-19.73,;10.36,-18.96,;10.37,-17.41,;9.03,-19.72,;9.03,-21.26,;10.36,-22.04,;10.36,-23.58,;11.69,-24.35,;11.69,-25.89,;10.35,-26.66,;13.02,-26.66,;7.7,-18.95,;6.36,-19.72,;6.36,-21.26,;5.03,-18.94,;5.03,-17.4,;6.37,-16.64,;7.7,-17.42,;6.37,-15.1,;3.7,-19.72,;2.36,-18.94,;2.37,-17.4,;1.04,-19.7,;1.03,-21.24,;2.37,-22.02,;3.77,-21.4,;4.79,-22.55,;4.02,-23.88,;4.49,-25.34,;3.46,-26.48,;1.97,-26.16,;1.47,-24.69,;2.52,-23.56,;-.3,-18.93,;-1.64,-19.7,;-1.64,-21.24,;-2.97,-18.93,;-2.96,-17.38,;-1.64,-16.62,;-.24,-17.25,;.8,-16.1,;.03,-14.77,;.52,-13.3,;-.51,-12.16,;-2.02,-12.48,;-2.5,-13.94,;-1.48,-15.08,;-4.3,-19.7,;-5.63,-18.93,;-6.96,-19.71,;-5.63,-17.4,;46.38,-19.8,;46.38,-21.34,;47.72,-19.04,;49.06,-19.81,;49.05,-21.35,;50.39,-19.04,;50.39,-17.5,;51.72,-19.81,;53.06,-19.05,;53.06,-17.51,;54.4,-16.74,;54.4,-15.2,;55.73,-14.43,;55.74,-12.89,;54.4,-12.12,;57.08,-12.13,;54.39,-19.82,;55.73,-19.05,;54.38,-21.36,)|

Structure