Reaction Details Report a problem with these data
Target
Large envelope protein
Ligand
BDBM519993
Substrate
n/a
Meas. Tech.
Test of Anti HBV Activity In Vitro
EC50
7.00±n/a nM
Citation
 Ren, Q; Liu, X; Huang, J; Zhang, Y; Goldmann, S Dihydropyrimidine compounds and uses thereof in medicine US Patent  US11142527 Publication Date 10/12/2021 
Target
Name:
Large envelope protein
Synonyms:
HBSAG_HBVD3 | S
Type:
n/a
Mol. Mass.:
42772.52
Organism:
Hepatitis B virus
Description:
P03138
Residue:
389
Sequence:
MGQNLSTSNPLGFFPDHQLDPAFRANTANPDWDFNPNKDTWPDANKVGAGAFGLGFTPPHGGLLGWSPQAQGILQTLPANPPPASTNRQSGRQPTPLSPPLRNTHPQAMQWNSTTFHQTLQDPRVRGLYFPAGGSSSGTVNPVLTTASPLSSIFSRIGDPALNMENITSGFLGPLLVLQAGFFLLTRILTIPQSLDSWWTSLNFLGGTTVCLGQNSQSPTSNHSPTSCPPTCPGYRWMCLRRFIIFLFILLLCLIFLLVLLDYQGMLPVCPLIPGSSTTSTGPCRTCMTTAQGTSMYPSCCCTKPSDGNCTCIPIPSSWAFGKFLWEWASARFSWLSLLVPFVQWFVGLSPTVWLSVIWMMWYWGPSLYSILSPFLPLLPIFFCLWVYI
  
Inhibitor
Name:
BDBM519993
Synonyms:
4-(3-((S)-7-(((R)-6-(2-chloro-4-fluorophenyl)-5-(methoxycarbonyl)-2-(thiazol-2-yl)-3,6-dihydropyrimidin-4-yl)methyl)-3-oxohexahydroimidazo[1,5-a]pyrazin-2(3H)-yl)-5-fluorophenoxy)cyclohexane carboxylic acid | US11142527, Example 23
Type:
Small organic molecule
Emp. Form.:
C35H35ClF2N6O6S
Mol. Mass.:
741.204
SMILES:
COC(=O)C1=C(CN2CCN3[C@H](CN(C3=O)c3cc(F)cc(OC4CCC(CC4)C(O)=O)c3)C2)NC(=N[C@H]1c1ccc(F)cc1Cl)c1nccs1 |r,wU:11.10,wD:37.42,c:4,39,(-5.67,7.32,;-4.45,6.38,;-3.03,6.97,;-2.83,8.5,;-1.81,6.03,;-2.01,4.51,;-3.44,3.92,;-3.64,2.39,;-5.06,1.81,;-5.27,.28,;-4.05,-.66,;-2.62,-.07,;-1.62,-1.25,;-2.43,-2.56,;-3.93,-2.2,;-5.1,-3.19,;-1.84,-3.98,;-2.78,-5.2,;-2.19,-6.62,;-3.13,-7.85,;-.67,-6.83,;.27,-5.61,;1.8,-5.81,;2.39,-7.23,;1.45,-8.46,;2.03,-9.88,;3.56,-10.08,;4.5,-8.86,;3.91,-7.44,;4.15,-11.51,;5.67,-11.71,;3.21,-12.73,;-.32,-4.18,;-2.42,1.45,;-.79,3.57,;.63,4.15,;.83,5.68,;-.39,6.62,;-.18,8.15,;-1.4,9.09,;-1.2,10.61,;.22,11.2,;.43,12.73,;1.44,10.26,;1.24,8.73,;2.46,7.79,;1.85,3.21,;3.33,3.65,;4.2,2.38,;3.26,1.16,;1.81,1.68,)|
Structure:
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