Reaction Details Report a problem with these data
Target
Complement C3
Ligand
BDBM50370556
Substrate
n/a
Meas. Tech.
ChEMBL_305250 (CHEMBL833507)
IC50
1000000±n/a nM
Citation
 Mallik, B; Katragadda, M; Spruce, LA; Carafides, C; Tsokos, CG; Morikis, D; Lambris, JD Design and NMR characterization of active analogues of compstatin containing non-natural amino acids. J Med Chem 48:274-86 (2005) [PubMed]  Article 
Target
Name:
Complement C3
Synonyms:
C3 | CO3_HUMAN | CPAMD1
Type:
Enzyme
Mol. Mass.:
187142.34
Organism:
Homo sapiens (Human)
Description:
P01024
Residue:
1663
Sequence:
MGPTSGPSLLLLLLTHLPLALGSPMYSIITPNILRLESEETMVLEAHDAQGDVPVTVTVHDFPGKKLVLSSEKTVLTPATNHMGNVTFTIPANREFKSEKGRNKFVTVQATFGTQVVEKVVLVSLQSGYLFIQTDKTIYTPGSTVLYRIFTVNHKLLPVGRTVMVNIENPEGIPVKQDSLSSQNQLGVLPLSWDIPELVNMGQWKIRAYYENSPQQVFSTEFEVKEYVLPSFEVIVEPTEKFYYIYNEKGLEVTITARFLYGKKVEGTAFVIFGIQDGEQRISLPESLKRIPIEDGSGEVVLSRKVLLDGVQNPRAEDLVGKSLYVSATVILHSGSDMVQAERSGIPIVTSPYQIHFTKTPKYFKPGMPFDLMVFVTNPDGSPAYRVPVAVQGEDTVQSLTQGDGVAKLSINTHPSQKPLSITVRTKKQELSEAEQATRTMQALPYSTVGNSNNYLHLSVLRTELRPGETLNVNFLLRMDRAHEAKIRYYTYLIMNKGRLLKAGRQVREPGQDLVVLPLSITTDFIPSFRLVAYYTLIGASGQREVVADSVWVDVKDSCVGSLVVKSGQSEDRQPVPGQQMTLKIEGDHGARVVLVAVDKGVFVLNKKNKLTQSKIWDVVEKADIGCTPGSGKDYAGVFSDAGLTFTSSSGQQTAQRAELQCPQPAARRRRSVQLTEKRMDKVGKYPKELRKCCEDGMRENPMRFSCQRRTRFISLGEACKKVFLDCCNYITELRRQHARASHLGLARSNLDEDIIAEENIVSRSEFPESWLWNVEDLKEPPKNGISTKLMNIFLKDSITTWEILAVSMSDKKGICVADPFEVTVMQDFFIDLRLPYSVVRNEQVEIRAVLYNYRQNQELKVRVELLHNPAFCSLATTKRRHQQTVTIPPKSSLSVPYVIVPLKTGLQEVEVKAAVYHHFISDGVRKSLKVVPEGIRMNKTVAVRTLDPERLGREGVQKEDIPPADLSDQVPDTESETRILLQGTPVAQMTEDAVDAERLKHLIVTPSGCGEQNMIGMTPTVIAVHYLDETEQWEKFGLEKRQGALELIKKGYTQQLAFRQPSSAFAAFVKRAPSTWLTAYVVKVFSLAVNLIAIDSQVLCGAVKWLILEKQKPDGVFQEDAPVIHQEMIGGLRNNNEKDMALTAFVLISLQEAKDICEEQVNSLPGSITKAGDFLEANYMNLQRSYTVAIAGYALAQMGRLKGPLLNKFLTTAKDKNRWEDPGKQLYNVEATSYALLALLQLKDFDFVPPVVRWLNEQRYYGGGYGSTQATFMVFQALAQYQKDAPDHQELNLDVSLQLPSRSSKITHRIHWESASLLRSEETKENEGFTVTAEGKGQGTLSVVTMYHAKAKDQLTCNKFDLKVTIKPAPETEKRPQDAKNTMILEICTRYRGDQDATMSILDISMMTGFAPDTDDLKQLANGVDRYISKYELDKAFSDRNTLIIYLDKVSHSEDDCLAFKVHQYFNVELIQPGAVKVYAYYNLEESCTRFYHPEKEDGKLNKLCRDELCRCAEENCFIQKSDDKVTLEERLDKACEPGVDYVYKTRLVKVQLSNDFDEYIMAIEQTIKSGSDEVQVGQQRTFISPIKCREALKLEEKKHYLMWGLSSDFWGEKPNLSYIIGKDTWVEHWPEEDECQDEENQKQCQDLGAFTESMVVFGCPN
  
Inhibitor
Name:
BDBM50370556
Synonyms:
CHEMBL558435
Type:
Small organic molecule
Emp. Form.:
C71H100N22O18S2
Mol. Mass.:
1613.82
SMILES:
CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](NC1=O)C(C)C)C(=O)N[C@H]([C@@H](C)O)C(N)=O |r,wU:106.111,51.52,4.4,73.76,21.21,42.43,wD:17.108,12.11,65.68,82.85,32.32,96.105,107.114,2.2,(12.88,-32.96,;14.24,-32.24,;14.31,-30.72,;13,-29.88,;15.67,-29.99,;16.97,-30.83,;18.35,-30.13,;18.42,-28.57,;19.65,-30.94,;15.75,-28.44,;17.12,-27.75,;14.44,-27.64,;14.51,-26.1,;16.08,-26.02,;17.54,-25.67,;18.98,-25.07,;20.26,-24.24,;21.36,-23.16,;22.28,-21.91,;22.94,-20.53,;24.37,-21.07,;23.34,-19.05,;24.86,-19.31,;25.4,-20.77,;26.9,-21.04,;27.42,-22.5,;28.92,-22.76,;30.11,-21.8,;29.14,-24.27,;23.49,-17.51,;23.34,-15.98,;24.86,-15.71,;22.94,-14.5,;24.37,-13.95,;25.84,-14.35,;26.87,-13.21,;28.26,-13.81,;28.11,-15.38,;26.61,-15.67,;22.28,-13.1,;21.36,-11.85,;22.54,-10.86,;20.26,-10.8,;21.21,-9.59,;18.98,-9.95,;17.54,-9.33,;18.02,-7.87,;16.08,-8.99,;14.51,-8.92,;12.99,-9.14,;12.66,-7.63,;11.52,-9.62,;10.91,-8.2,;11.3,-6.73,;10.07,-5.81,;10.58,-4.34,;12.11,-4.38,;13.18,-3.24,;14.66,-3.57,;15.12,-5.04,;14.07,-6.18,;12.55,-5.81,;10.18,-10.35,;8.96,-11.3,;7.9,-10.2,;7.96,-12.45,;6.72,-11.56,;6.31,-10.06,;4.81,-9.67,;7.36,-8.97,;7.17,-13.8,;6.62,-15.23,;5.14,-14.83,;6.35,-16.74,;4.82,-16.6,;4.18,-15.21,;2.64,-15.06,;1.98,-13.67,;1.76,-16.33,;6.35,-18.28,;6.62,-19.78,;5.14,-20.2,;7.17,-21.23,;5.77,-21.91,;5.37,-23.38,;6.2,-24.68,;5.21,-25.87,;3.79,-25.3,;2.39,-25.99,;1.1,-25.12,;1.22,-23.6,;2.61,-22.9,;3.89,-23.78,;7.96,-22.55,;8.96,-23.72,;7.9,-24.85,;10.18,-24.66,;11.52,-25.4,;12.99,-25.89,;12.66,-27.38,;9.32,-25.96,;10.02,-27.34,;7.78,-25.87,;22.54,-24.19,;24.08,-24.19,;23.28,-25.51,;22.76,-26.94,;21.21,-27.2,;20.26,-26.02,;20.7,-28.64,;23.72,-28.13,;23.2,-29.58,;25.25,-27.87,)|
Structure:
Search PDB for entries with ligand similarity: