Reaction Details Report a problem with these data
Target
Capsid protein
Ligand
BDBM50371195
Substrate
n/a
Meas. Tech.
ChEMBL_450484 (CHEMBL900768)
Kd
79400±n/a nM
Citation
 Tang, KF; Abdullah, MP; Yusoff, K; Tan, WS Interactions of hepatitis B core antigen and peptide inhibitors. J Med Chem 50:5620-6 (2007) [PubMed]  Article 
Target
Name:
Capsid protein
Synonyms:
Core antigen
Type:
PROTEIN
Mol. Mass.:
26278.39
Organism:
Hepatitis B virus
Description:
ChEMBL_450484
Residue:
230
Sequence:
MIFVLGGCRHKLVCSPAPCNFFHLCLIISCSCPTVHASKLCLGWLWGMHIDPYKEFGASVELLSFLPSDFFPSIRDLLDTASALYREALESPEHCSPHHTALRQAILCWGELMNLATWVGSNLEDPASRELVVSYVNVNMGLKIRQLLWFHISCLTFGRETVLEYLVSFGVWIRTPPAYRPPNAPILSTLPETTVVRRRGRSPRRRTPSPRRRRSQSPRRRRSQSRESQC
  
Inhibitor
Name:
BDBM50371195
Synonyms:
CHEMBL395636
Type:
Small organic molecule
Emp. Form.:
C56H101N21O14S2
Mol. Mass.:
1356.663
SMILES:
CSCC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(O)=O |wU:4.4,19.19,67.67,36.36,wD:88.89,44.44,56.56,30.30,75.75,9.8,(-6.25,2.56,;-7.59,1.79,;-7.59,.28,;-8.93,-.5,;-8.93,-2.05,;-10.29,-2.78,;-7.6,-2.82,;-7.6,-4.34,;-6.28,-2.03,;-4.95,-2.82,;-4.95,-4.37,;-3.64,-5.12,;-2.25,-4.53,;-1.23,-5.67,;-2.01,-6.99,;-3.51,-6.66,;-3.63,-2.06,;-3.63,-.54,;-2.26,-2.75,;-.91,-2.02,;-.91,-.5,;.44,.28,;.44,1.79,;1.76,2.58,;1.74,4.12,;.42,4.88,;3.12,4.92,;.44,-2.79,;.44,-4.34,;1.75,-1.99,;3.07,-2.79,;3.07,-4.34,;4.38,-5.07,;4.38,-2.04,;4.38,-.52,;5.72,-2.78,;7.06,-2.01,;7.06,-.5,;8.4,.27,;8.4,1.79,;9.75,-.5,;8.4,-2.79,;8.4,-4.34,;9.73,-2.01,;11.07,-2.77,;11.07,-4.32,;12.38,-5.08,;12.38,-6.63,;13.69,-4.32,;12.38,-2.01,;12.38,-.5,;13.72,-2.77,;15.06,-2,;16.4,-2.78,;16.4,-4.33,;17.73,-1.99,;19.06,-2.78,;19.06,-4.33,;20.36,-5.08,;20.36,-6.63,;21.69,-7.42,;21.71,-8.96,;20.36,-9.75,;23.04,-9.71,;20.36,-2.02,;20.36,-.5,;21.7,-2.78,;23.04,-2.01,;23.04,-.51,;24.39,.28,;24.39,1.79,;25.73,2.56,;24.39,-2.79,;24.39,-4.34,;25.72,-2.02,;27.05,-2.79,;27.05,-4.34,;28.37,-5.09,;28.37,-6.65,;29.68,-7.41,;29.66,-8.95,;28.37,-2.03,;28.37,-.52,;29.7,-2.81,;31.03,-2.04,;32.38,-2.81,;32.38,-4.36,;33.71,-2.04,;35.04,-2.8,;35.04,-4.36,;36.35,-2.05,;37.7,-2.83,;36.35,-.54,)|
Structure:
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