Reaction Details Report a problem with these data
Target
C3a anaphylatoxin chemotactic receptor
Ligand
BDBM50388996
Substrate
n/a
Meas. Tech.
ChEMBL_832880 (CHEMBL2066642)
EC50
194.98±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 Chem 55:4159-68 (2012) [PubMed]  Article 
Target
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:
MASFSAETNSTDLLSQPWNEPPVILSMVILSLTFLLGLPGNGLVLWVAGLKMQRTVNTIWFLHLTLADLLCCLSLPFSLAHLALQGQWPYGRFLCKLIPSIIVLNMFASVFLLTAISLDRCLVVFKPIWCQNHRNVGMACSICGCIWVVAFVMCIPVFVYREIFTTDNHNRCGYKFGLSSSLDYPDFYGDPLENRSLENIVQPPGEMNDRLDPSSFQTNDHPWTVPTVFQPQTFQRPSADSLPRGSARLTSQNLYSNVFKPADVVSPKIPSGFPIEDHETSPLDNSDAFLSTHLKLFPSASSNSFYESELPQGFQDYYNLGQFTDDDQVPTPLVAITITRLVVGFLLPSVIMIACYSFIVFRMQRGRFAKSQSKTFRVAVVVVAVFLVCWTPYHIFGVLSLLTDPETPLGKTLMSWDHVCIALASANSCFNPFLYALLGKDFRKKARQSIQGILEAAFSEELTRSTHCPSNNVISERNSTTV
  
Inhibitor
Name:
BDBM50388996
Synonyms:
CHEMBL2063898
Type:
Small organic molecule
Emp. Form.:
C92H141N31O19
Mol. Mass.:
1985.3002
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](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:105.121,87.89,120.127,65.74,40.47,29.31,12.16,4.4,131.136,wD:91.105,76.85,51.63,35.35,20.25,126.132,(45.71,2.34,;45.71,.8,;47.04,.03,;44.38,.03,;44.37,-1.5,;43.04,-2.28,;41.7,-1.5,;41.71,.04,;40.37,-2.27,;39.04,-1.5,;37.71,-2.27,;37.7,-3.81,;36.37,-1.5,;36.38,.04,;37.71,.81,;37.71,2.35,;39.04,.04,;35.04,-2.27,;33.7,-1.49,;33.7,.04,;32.37,-2.26,;32.37,-3.8,;33.7,-4.57,;33.7,-6.12,;35.03,-6.89,;35.03,-8.43,;31.04,-1.49,;29.7,-2.26,;29.7,-3.8,;28.37,-1.49,;28.37,.05,;29.71,.82,;27.04,-2.26,;25.7,-1.49,;25.71,.06,;24.37,-2.26,;24.37,-3.8,;23.04,-1.49,;21.71,-2.26,;21.71,-3.81,;20.37,-1.5,;20.37,.04,;21.7,.82,;21.7,2.35,;23.03,3.13,;23.02,4.67,;21.69,5.43,;24.36,5.45,;19.04,-2.27,;17.71,-1.5,;17.7,.03,;16.38,-2.28,;16.37,-3.81,;17.71,-4.58,;19.12,-3.95,;20.15,-5.09,;19.38,-6.43,;19.86,-7.89,;18.84,-9.04,;17.32,-8.72,;16.85,-7.26,;17.87,-6.11,;15.03,-1.51,;13.7,-2.28,;13.71,-3.82,;12.37,-1.51,;12.37,.02,;13.7,.8,;13.69,2.34,;15.03,3.11,;15.02,4.65,;13.69,5.42,;16.35,5.42,;11.04,-2.29,;9.7,-1.52,;9.7,.02,;8.37,-2.3,;8.37,-3.83,;9.71,-4.6,;9.72,-6.14,;11.05,-6.9,;11.05,-8.45,;9.72,-9.22,;12.38,-9.21,;7.03,-1.53,;5.7,-2.3,;5.71,-3.84,;4.37,-1.54,;3.04,-2.31,;1.7,-1.54,;1.7,-0,;.37,-2.31,;.38,-3.85,;1.71,-4.62,;3.12,-3.99,;4.15,-5.13,;3.38,-6.47,;3.86,-7.93,;2.83,-9.07,;1.33,-8.76,;.84,-7.3,;1.88,-6.15,;-.97,-1.55,;-2.3,-2.32,;-2.3,-3.86,;-3.63,-1.55,;-3.64,-.02,;-2.31,.76,;-.9,.14,;.13,1.29,;-.64,2.61,;-.17,4.08,;-1.2,5.22,;-2.71,4.9,;-3.18,3.44,;-2.15,2.3,;-4.97,-2.33,;-6.3,-1.56,;-7.63,-2.34,;-6.31,-.02,;4.36,.01,;3.03,.77,;5.7,.78,;45.71,-2.28,;45.71,-3.82,;47.04,-1.51,;48.37,-2.28,;48.37,-3.82,;49.71,-1.51,;49.71,.03,;51.04,-2.29,;52.37,-1.52,;52.38,.02,;53.71,.8,;53.71,2.33,;55.04,3.1,;55.05,4.64,;53.72,5.43,;56.38,5.42,;53.71,-2.29,;55.04,-1.51,;53.7,-3.83,)|
Structure:
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