Reaction Details Report a problem with these data
Target
Complement C3
Ligand
BDBM50370746
Substrate
n/a
Meas. Tech.
ChEMBL_365468 (CHEMBL869094)
Kd
140±n/a nM
Citation
 Katragadda, M; Magotti, P; Sfyroera, G; Lambris, JD Hydrophobic effect and hydrogen bonds account for the improved activity of a complement inhibitor, compstatin. J Med Chem 49:4616-22 (2006) [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:
BDBM50370746
Synonyms:
CHEMBL1791381
Type:
Small organic molecule
Emp. Form.:
C70H101N21O18S2
Mol. Mass.:
1588.811
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)OC |wU:82.94,32.39,101.107,14.14,4.4,67.71,99.104,49.63,wD:41.47,72.83,18.30,8.10,2.2,93.100,(3.07,-12.26,;3.04,-10.78,;1.67,-10.07,;.34,-10.83,;1.64,-8.58,;2.98,-7.82,;4.34,-8.54,;4.38,-10.03,;5.69,-7.77,;5.67,-6.29,;4.29,-5.57,;7.06,-8.48,;8.39,-7.72,;8.37,-6.24,;9.78,-8.44,;11.11,-7.66,;12.47,-8.38,;12.49,-9.86,;13.82,-7.61,;13.78,-6.14,;12.41,-5.42,;10.98,-6.05,;9.87,-4.98,;10.67,-3.67,;10.17,-2.26,;11.19,-1.14,;12.72,-1.43,;13.24,-2.82,;12.21,-3.94,;15.19,-8.31,;16.53,-7.55,;16.5,-6.09,;17.9,-8.28,;17.93,-9.75,;16.58,-10.52,;16.62,-12.01,;17.99,-12.71,;15.27,-12.78,;19.23,-7.51,;20.6,-8.23,;20.62,-9.71,;21.95,-7.47,;21.91,-6,;20.53,-5.28,;19.18,-6.03,;20.51,-3.79,;23.32,-8.17,;24.66,-7.42,;24.63,-5.95,;26.03,-8.13,;26.07,-9.62,;24.72,-10.39,;23.27,-9.82,;22.2,-10.93,;23.06,-12.2,;22.61,-13.63,;23.68,-14.69,;25.21,-14.37,;25.66,-12.94,;24.59,-11.86,;27.37,-7.36,;28.73,-8.08,;28.75,-9.57,;30.07,-7.32,;31.44,-8.02,;32.77,-7.26,;32.74,-5.78,;34.14,-7.98,;34.17,-9.46,;35.47,-7.21,;36.84,-7.93,;36.86,-9.41,;38.18,-7.16,;38.15,-5.7,;36.77,-4.97,;35.35,-5.6,;34.28,-4.52,;35.04,-3.22,;36.57,-3.44,;39.55,-7.86,;40.9,-7.12,;40.87,-5.64,;42.27,-7.83,;42.29,-9.32,;40.96,-10.08,;40.98,-11.56,;39.63,-12.31,;39.68,-13.85,;38.32,-14.58,;41.06,-14.56,;43.6,-7.05,;44.96,-7.77,;44.98,-9.25,;46.31,-7,;46.27,-5.52,;44.9,-4.81,;47.68,-7.7,;49.03,-6.96,;49,-5.47,;50.42,-7.67,;51.73,-6.89,;50.45,-9.16,;51.82,-9.86,;49.09,-9.91,;9.8,-9.92,;8.45,-10.68,;11.17,-10.64,;.3,-7.87,;.25,-6.39,;-1.04,-8.63,;-2.41,-7.91,)|
Structure:
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