Reaction Details Report a problem with these data
Target
Complement C3
Ligand
BDBM50370745
Substrate
n/a
Meas. Tech.
ChEMBL_365468 (CHEMBL869094)
Kd
150±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:
BDBM50370745
Synonyms:
CHEMBL1791382
Type:
Small organic molecule
Emp. Form.:
C70H100FN21O18S2
Mol. Mass.:
1606.801
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccc(F)cc12)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:83.95,33.40,102.108,14.14,4.4,68.72,100.105,50.64,wD:94.101,42.48,73.84,18.31,8.10,2.2,(3.06,-12.72,;3.03,-11.24,;1.67,-10.52,;.32,-11.29,;1.64,-9.02,;2.97,-8.25,;4.34,-8.97,;4.36,-10.46,;5.69,-8.2,;5.66,-6.72,;4.27,-5.99,;7.06,-8.91,;8.39,-8.15,;8.36,-6.66,;9.76,-8.87,;11.1,-8.1,;12.46,-8.82,;12.48,-10.3,;13.81,-8.05,;13.77,-6.56,;12.4,-5.84,;10.97,-6.47,;9.87,-5.4,;10.66,-4.08,;10.14,-2.68,;11.17,-1.55,;12.71,-1.83,;13.75,-.71,;13.23,-3.24,;12.2,-4.36,;15.17,-8.76,;16.51,-7.99,;16.48,-6.52,;17.88,-8.71,;17.91,-10.21,;16.57,-10.97,;16.6,-12.46,;17.97,-13.18,;15.25,-13.23,;19.21,-7.94,;20.58,-8.66,;20.6,-10.15,;21.93,-7.9,;21.89,-6.41,;20.51,-5.69,;19.16,-6.45,;20.49,-4.2,;23.3,-8.6,;24.65,-7.85,;24.61,-6.36,;26.02,-8.56,;26.04,-10.06,;24.7,-10.83,;23.25,-10.25,;22.19,-11.36,;23.05,-12.64,;22.59,-14.07,;23.66,-15.15,;25.19,-14.82,;25.65,-13.38,;24.58,-12.31,;27.35,-7.79,;28.72,-8.5,;28.74,-9.99,;30.05,-7.73,;31.42,-8.45,;32.75,-7.68,;32.72,-6.19,;34.12,-8.4,;34.14,-9.9,;35.46,-7.63,;36.82,-8.35,;36.84,-9.85,;38.17,-7.58,;38.13,-6.1,;36.75,-5.37,;35.34,-6,;34.26,-4.93,;35.02,-3.62,;36.55,-3.85,;39.53,-8.29,;40.88,-7.54,;40.86,-6.05,;42.27,-8.25,;42.29,-9.75,;40.95,-10.51,;40.97,-12,;39.63,-12.75,;39.67,-14.29,;38.31,-15.04,;41.05,-15.01,;43.59,-7.47,;44.94,-8.2,;44.98,-9.68,;46.29,-7.43,;46.27,-5.94,;44.89,-5.22,;47.66,-8.13,;49.01,-7.39,;48.98,-5.91,;50.4,-8.1,;51.71,-7.32,;50.43,-9.6,;51.8,-10.31,;49.06,-10.34,;9.8,-10.36,;8.45,-11.12,;11.17,-11.08,;.28,-8.31,;.25,-6.82,;-1.06,-9.07,;-2.42,-8.35,)|
Structure:
Search PDB for entries with ligand similarity: