Reaction Details Report a problem with these data
Target
Complement C3
Ligand
BDBM50191376
Substrate
n/a
Meas. Tech.
ChEMBL_365467 (CHEMBL869093)
IC50
545±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:
BDBM50191376
Synonyms:
Ac-ICV(2Nal)QDWGAHRCT-NH2 | CHEMBL434556
Type:
Small organic molecule
Emp. Form.:
C72H102N20O18S2
Mol. Mass.:
1599.833
SMILES:
CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)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:68.72,100.105,50.64,83.95,33.40,14.14,102.108,4.4,wD:2.2,94.101,42.48,73.84,18.31,8.10,(-5.9,-45.33,;-5.92,-43.79,;-7.26,-43.03,;-8.58,-43.81,;-7.27,-41.49,;-5.94,-40.71,;-4.6,-41.46,;-4.59,-43.01,;-3.27,-40.68,;-3.28,-39.14,;-4.63,-38.38,;-1.93,-41.44,;-.6,-40.66,;-.62,-39.12,;.74,-41.41,;2.06,-40.63,;3.41,-41.38,;3.42,-42.93,;4.74,-40.6,;4.73,-39.06,;3.39,-38.3,;2.07,-39.09,;.73,-38.34,;.71,-36.79,;-.63,-36.03,;-.64,-34.5,;.69,-33.71,;2.03,-34.48,;2.04,-36.01,;3.38,-36.76,;6.08,-41.36,;7.41,-40.58,;7.4,-39.03,;8.75,-41.34,;8.76,-42.88,;7.44,-43.66,;7.45,-45.2,;8.79,-45.95,;6.12,-45.99,;10.07,-40.54,;11.41,-41.31,;11.42,-42.86,;12.74,-40.52,;12.73,-38.99,;11.38,-38.23,;10.05,-39,;11.37,-36.69,;14.09,-41.28,;15.42,-40.51,;15.41,-38.97,;16.76,-41.26,;16.77,-42.81,;15.45,-43.59,;14.03,-42.98,;13.02,-44.14,;13.8,-45.46,;13.33,-46.94,;14.38,-48.07,;15.89,-47.74,;16.35,-46.27,;15.31,-45.13,;18.08,-40.48,;19.41,-41.25,;19.43,-42.79,;20.75,-40.47,;22.1,-41.21,;23.43,-40.44,;23.42,-38.9,;24.77,-41.19,;24.79,-42.74,;26.1,-40.41,;27.44,-41.17,;27.45,-42.71,;28.77,-40.38,;28.76,-38.84,;27.41,-38.08,;26.01,-38.73,;24.97,-37.59,;25.72,-36.25,;27.24,-36.55,;30.12,-41.13,;31.45,-40.36,;31.43,-38.81,;32.79,-41.11,;32.8,-42.66,;31.48,-43.44,;31.49,-44.98,;30.16,-45.76,;30.17,-47.3,;31.52,-48.06,;28.86,-48.06,;34.11,-40.32,;35.44,-41.09,;35.46,-42.64,;36.78,-40.31,;36.76,-38.77,;35.42,-38.01,;38.13,-41.05,;39.46,-40.28,;39.45,-38.73,;40.8,-41.03,;42.16,-40.22,;40.82,-42.57,;42.16,-43.33,;39.49,-43.35,;.75,-42.96,;-.57,-43.74,;2.09,-43.72,;-8.61,-40.73,;-8.62,-39.19,;-9.93,-41.51,;-11.28,-40.76,)|
Structure:
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