Reaction Details Report a problem with these data
Target
C5a anaphylatoxin chemotactic receptor 1
Ligand
BDBM50077502
Substrate
n/a
Meas. Tech.
ChEMBL_41606 (CHEMBL650559)
IC50
1200±n/a nM
Citation
 Finch, AM; Wong, AK; Paczkowski, NJ; Wadi, SK; Craik, DJ; Fairlie, DP; Taylor, SM Low-molecular-weight peptidic and cyclic antagonists of the receptor for the complement factor C5a. J Med Chem 42:1965-74 (1999) [PubMed]  Article 
Target
Name:
C5a anaphylatoxin chemotactic receptor 1
Synonyms:
C5AR | C5AR1 | C5AR1_HUMAN | C5R1 | C5a anaphylatoxin chemotactic receptor | C5a anaphylatoxin chemotactic receptor (C5aR) | C5a-R | CD_antigen=CD88
Type:
Enzyme
Mol. Mass.:
39347.68
Organism:
Homo sapiens (Human)
Description:
P21730
Residue:
350
Sequence:
MDSFNYTTPDYGHYDDKDTLDLNTPVDKTSNTLRVPDILALVIFAVVFLVGVLGNALVVWVTAFEAKRTINAIWFLNLAVADFLSCLALPILFTSIVQHHHWPFGGAACSILPSLILLNMYASILLLATISADRFLLVFKPIWCQNFRGAGLAWIACAVAWGLALLLTIPSFLYRVVREEYFPPKVLCGVDYSHDKRRERAVAIVRLVLGFLWPLLTLTICYTFILLRTWSRRATRSTKTLKVVVAVVASFFIFWLPYQVTGIMMSFLEPSSPTFLLLKKLDSLCVSFAYINCCINPIIYVVAGQGFQGRLRKSLPSLLRNVLTEESVVRESKSFTRSTVDTMAQKTQAV
  
Inhibitor
Name:
BDBM50077502
Synonyms:
CHEMBL2373550 | H-Lys-Tyr-Lys-His-Ser-Val-Val-Lys-Lys-5-aminopentanoyl-Phe-Lys-Pro-Cha-Trp-Arg-OH(C5a12-20-ahx-FKPdCha-Wr)
Type:
Small organic molecule
Emp. Form.:
C103H163N27O19
Mol. Mass.:
2083.5658
SMILES:
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCN=C(N)N)C(O)=O |wU:54.55,7.9,23.29,70.71,124.128,86.87,44.46,wD:109.113,3.3,13.20,97.99,61.62,32.42,113.116,138.144,(7.23,-10.13,;8.57,-9.34,;9.92,-10.13,;8.57,-7.78,;7.34,-6.88,;6.23,-6.88,;6.25,-8.45,;4.95,-6.01,;4.95,-4.44,;6.29,-3.67,;3.72,-6.9,;2.6,-6.92,;2.62,-5.35,;1.33,-7.78,;1.33,-9.34,;2.67,-10.13,;4.15,-9.63,;5.07,-10.88,;4.17,-12.14,;2.69,-11.67,;.1,-6.88,;-1.01,-6.88,;-1,-8.45,;-2.31,-6.01,;-2.3,-4.44,;-.96,-3.67,;-.96,-2.11,;.39,-1.34,;.39,.22,;-3.53,-6.9,;-4.65,-6.92,;-4.63,-5.35,;-5.92,-7.78,;-5.92,-9.34,;-4.58,-10.13,;-3.24,-9.34,;-1.9,-10.13,;-1.9,-11.67,;-.55,-12.45,;-3.24,-12.45,;-4.58,-11.67,;-7.16,-6.88,;-8.26,-6.88,;-8.25,-8.45,;-9.55,-6.01,;-10.78,-6.9,;-9.55,-4.44,;-8.21,-3.67,;-8.21,-2.11,;-6.87,-1.34,;-6.87,.22,;9.86,-6.92,;9.87,-5.35,;10.98,-6.9,;12.2,-6.01,;12.2,-4.44,;13.55,-3.67,;10.86,-3.66,;13.48,-6.88,;13.48,-8.45,;14.6,-6.88,;15.81,-7.78,;15.81,-9.34,;17.17,-10.13,;17.17,-11.67,;18.5,-12.45,;18.5,-14,;17.11,-6.92,;17.11,-5.35,;18.22,-6.9,;19.44,-6.01,;19.44,-4.44,;20.8,-3.67,;20.8,-2.11,;22.14,-1.34,;22.14,.22,;20.74,-6.88,;20.74,-8.45,;22.1,-6.14,;23.69,-5.24,;25.28,-6.14,;26.87,-5.22,;28.46,-6.14,;30.05,-5.22,;30.05,-3.38,;31.32,-5.95,;32.58,-5.22,;32.58,-3.77,;33.83,-3.04,;35.1,-3.77,;36.36,-3.04,;36.36,-1.57,;35.1,-.86,;33.83,-1.57,;33.83,-5.95,;33.83,-7.4,;35.1,-5.22,;35.82,-6.48,;35.09,-7.73,;35.82,-9,;35.09,-10.26,;35.8,-11.51,;35.08,-12.77,;37.08,-7.21,;37.07,-8.66,;38.33,-6.48,;38.69,-5.07,;40.16,-5,;40.68,-6.36,;39.56,-7.28,;40.81,-8,;42.07,-7.28,;40.81,-9.45,;42.07,-10.19,;43.28,-9.39,;44.58,-10.04,;46.1,-9.42,;46.71,-8.31,;47.06,-9.72,;45.47,-10.42,;44.93,-11.46,;42.78,-11.42,;44.24,-11.42,;42.05,-12.69,;43.08,-13.72,;44.49,-13.35,;45.52,-14.38,;45.13,-15.79,;46.59,-16.48,;47.62,-15.45,;49.08,-15.54,;49.89,-14.33,;49.21,-13.01,;47.76,-12.92,;46.97,-14.16,;42.7,-15.13,;41.56,-15.43,;43.72,-16.17,;43.35,-17.57,;44.78,-17.73,;45.39,-19.06,;46.83,-19.22,;47.42,-20.54,;48.87,-20.69,;49.72,-19.52,;49.46,-22.03,;42.49,-18.75,;43.08,-20.08,;41.04,-18.59,)|
Structure:
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