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Compile Data Set for Download or QSAR

Found 752 hits Enz. Inhib. hit(s) with Target = 'Capsid protein'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Genome polyprotein


(Human enterovirus 71 (strain BrCr) (Ev 71))
BDBM50457121
PNG
(CHEMBL4210399)
Show SMILES CCO\N=C\c1ccc(OCCC(C)CCN2CCN(C2=O)c2ccnc(N)c2)cc1
Show InChI InChI=1S/C23H31N5O3/c1-3-31-26-17-19-4-6-21(7-5-19)30-15-10-18(2)9-12-27-13-14-28(23(27)29)20-8-11-25-22(24)16-20/h4-8,11,16-18H,3,9-10,12-15H2,1-2H3,(H2,24,25)/b26-17+
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n/an/an/an/a 0.0300n/an/an/an/a



WuXi AppTec (Shanghai) Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CC...


ACS Med Chem Lett 8: 841-846 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00188
BindingDB Entry DOI: 10.7270/Q21G0PV7
More data for this
Ligand-Target Pair
Human herpes virus 5 capsid protein P40


(Human cytomegalovirus (strain AD169) (HHV-5) (Huma...)
BDBM275769
PNG
(Hexadecyloxypropyl-cyclic cidofovir | US10071110, ...)
Show SMILES CCCCCCCCCCCCCCCCOCCCOP1(=O)COC(Cn2ccc(N)nc2=O)CO1
Show InChI InChI=1S/C27H50N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-33-20-16-21-35-37(32)24-34-25(23-36-37)22-30-18-17-26(28)29-27(30)31/h17-18,25H,2-16,19-24H2,1H3,(H2,28,29,31)
PDB
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DrugBank
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UniChem
US Patent
n/an/an/an/a 0.5n/an/an/an/a



The Regents of the University of California

US Patent


Assay Description
Antiviral assays for HCMV DNA were carried out by DNA hybridization as reported by Dankner, W. M., Scholl, D., Stanat, S. C., Martin, M., Souke, R. L...


US Patent US10071110 (2018)


BindingDB Entry DOI: 10.7270/Q2NS0WX9
More data for this
Ligand-Target Pair
Genome polyprotein


(Human enterovirus 71 (strain BrCr) (Ev 71))
BDBM50457116
PNG
(CHEMBL4215737)
Show SMILES CCO\N=C\c1ccc(OCCCCCN2CCN(c3ccnc(N)c3)S2(=O)=O)cc1
Show InChI InChI=1S/C21H29N5O4S/c1-2-30-24-17-18-6-8-20(9-7-18)29-15-5-3-4-12-25-13-14-26(31(25,27)28)19-10-11-23-21(22)16-19/h6-11,16-17H,2-5,12-15H2,1H3,(H2,22,23)/b24-17+
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n/an/an/an/a 0.900n/an/an/an/a



WuXi AppTec (Shanghai) Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of Enterovirus 71 Shenzhen/120F1/09 capsid infected in human RD cells assessed as reduction in virus-induced cell death after 72 hrs by CC...


ACS Med Chem Lett 8: 841-846 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00188
BindingDB Entry DOI: 10.7270/Q21G0PV7
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372411
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCC(C)(O)CC1
Show InChI InChI=1S/C45H71FN2O3/c1-30(2)32-13-20-45(47-25-28-48-26-23-40(5,51)24-27-48)22-21-42(7)34(37(32)45)9-10-36-41(6)16-14-33(39(3,4)35(41)15-17-43(36,42)8)31-11-18-44(29-46,19-12-31)38(49)50/h11,14,32,34-37,47,51H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t32-,34+,35-,36+,37+,41-,42+,43+,44-,45-/m0/s1
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US Patent
n/an/an/an/a 1.21n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372344
PNG
(Preparation of diasteromeric (1R)- and (1S)-4-((1R...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H67FN2O4S/c1-29(2)31-12-19-43(45-22-23-46-24-26-51(49,50)27-25-46)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-44,18-11-30)37(47)48/h10,13,31,33-36,45H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/t31-,33+,34-,35+,36+,39-,40+,41+,42?,43-/m0/s1
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n/an/an/an/a 1.29n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372366
PNG
(Preparation of (R)-4-((1S,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H69FN2O4S/c1-29(2)31-12-19-43(45-22-23-46-24-26-51(49,50)27-25-46)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-44,18-11-30)37(47)48/h10,13,29,31,33-36,45H,8-9,11-12,14-28H2,1-7H3,(H,47,48)/t31-,33+,34-,35+,36+,39-,40+,41+,42+,43-/m0/s1
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n/an/an/an/a 1.34n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372407
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCC[C@@]1(O)CC[C@@H](CC1)S(C)(=O)=O
Show InChI InChI=1S/C46H72FNO5S/c1-30(2)33-15-24-46(48-28-27-45(51)22-13-32(14-23-45)54(8,52)53)26-25-42(6)35(38(33)46)9-10-37-41(5)18-16-34(40(3,4)36(41)17-19-43(37,42)7)31-11-20-44(29-47,21-12-31)39(49)50/h11,16,32-33,35-38,48,51H,1,9-10,12-15,17-29H2,2-8H3,(H,49,50)/t32-,33-,35+,36-,37+,38+,41-,42+,43+,44-,45+,46-/m0/s1
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n/an/an/an/a 1.35n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372348
PNG
(Preparation of (S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1C[C@@H]2C[C@@H]1CS2(=O)=O
Show InChI InChI=1S/C44H67FN2O4S/c1-28(2)32-12-19-44(46-22-23-47-25-31-24-30(47)26-52(31,50)51)21-20-41(6)34(37(32)44)8-9-36-40(5)15-13-33(39(3,4)35(40)14-16-42(36,41)7)29-10-17-43(27-45,18-11-29)38(48)49/h10,13,30-32,34-37,46H,1,8-9,11-12,14-27H2,2-7H3,(H,48,49)/t30-,31+,32+,34-,35+,36-,37-,40+,41-,42-,43+,44+/m1/s1
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US Patent
n/an/an/an/a 1.41n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372346
PNG
(Method A: (R)-4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13a...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H67FN2O4S/c1-29(2)31-12-19-43(45-22-23-46-24-26-51(49,50)27-25-46)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-44,18-11-30)37(47)48/h10,13,31,33-36,45H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/t31-,33+,34-,35+,36+,39-,40+,41+,42+,43-/m0/s1
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n/an/an/an/a 1.48n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372380
PNG
(Preparation of (S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCC(=O)N1CCS(=O)(=O)C1
Show InChI InChI=1S/C42H63FN2O5S/c1-27(2)29-12-19-42(44-24-34(46)45-22-23-51(49,50)26-45)21-20-39(6)31(35(29)42)8-9-33-38(5)15-13-30(37(3,4)32(38)14-16-40(33,39)7)28-10-17-41(25-43,18-11-28)36(47)48/h10,13,29,31-33,35,44H,1,8-9,11-12,14-26H2,2-7H3,(H,47,48)/t29-,31+,32-,33+,35+,38-,39+,40+,41-,42-/m0/s1
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US Patent
n/an/an/an/a 1.57n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372349
PNG
(Preparation of (S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCCS(=O)(=O)CC1
Show InChI InChI=1S/C44H69FN2O4S/c1-30(2)32-13-20-44(46-23-25-47-24-8-27-52(50,51)28-26-47)22-21-41(6)34(37(32)44)9-10-36-40(5)16-14-33(39(3,4)35(40)15-17-42(36,41)7)31-11-18-43(29-45,19-12-31)38(48)49/h11,14,32,34-37,46H,1,8-10,12-13,15-29H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1
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n/an/an/an/a 1.60n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473068
PNG
(US10836769, Example 54)
Show SMILES Fc1ccc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(CC(F)(F)C3)c3c[nH]nn3)n3CCCc23)cc1F
Show InChI InChI=1S/C22H17ClF4N6O3/c23-16-15(19(35)29-10-3-4-11(24)12(25)6-10)13-2-1-5-33(13)17(16)18(34)20(36)30-21(8-22(26,27)9-21)14-7-28-32-31-14/h3-4,6-7H,1-2,5,8-9H2,(H,29,35)(H,30,36)(H,28,31,32)
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n/an/an/an/a 1.60n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372406
PNG
(Preparation of (S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCC[C@]1(O)CC[C@@](C)(O)CC1
Show InChI InChI=1S/C46H72FNO4/c1-30(2)32-13-20-46(48-28-27-45(52)24-21-40(5,51)22-25-45)26-23-42(7)34(37(32)46)9-10-36-41(6)16-14-33(39(3,4)35(41)15-17-43(36,42)8)31-11-18-44(29-47,19-12-31)38(49)50/h11,14,32,34-37,48,51-52H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t32-,34+,35-,36+,37+,40-,41-,42+,43+,44-,45+,46-/m0/s1
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n/an/an/an/a 1.65n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372403
PNG
(Preparation of (S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCC1(O)CCN(CC1)C(C)=O
Show InChI InChI=1S/C46H71FN2O4/c1-30(2)33-13-20-46(48-26-23-45(53)24-27-49(28-25-45)31(3)50)22-21-42(7)35(38(33)46)9-10-37-41(6)16-14-34(40(4,5)36(41)15-17-43(37,42)8)32-11-18-44(29-47,19-12-32)39(51)52/h11,14,33,35-38,48,53H,1,9-10,12-13,15-29H2,2-8H3,(H,51,52)/t33-,35+,36-,37+,38+,41-,42+,43+,44-,46-/m0/s1
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n/an/an/an/a 1.73n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372339
PNG
(Preparation of diastereomeric (1R)- and (1S)-1-(fl...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCC(CC1)S(C)(=O)=O
Show InChI InChI=1S/C45H71FN2O4S/c1-30(2)33-13-22-45(47-25-28-48-26-16-32(17-27-48)53(8,51)52)24-23-42(6)35(38(33)45)9-10-37-41(5)18-14-34(40(3,4)36(41)15-19-43(37,42)7)31-11-20-44(29-46,21-12-31)39(49)50/h11,14,32-33,35-38,47H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t33-,35+,36-,37+,38+,41-,42+,43+,44?,45-/m0/s1
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n/an/an/an/a 1.75n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473029
PNG
(US10836769, Example 16)
Show SMILES Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)c2CCCn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1cnn[nH]1
Show InChI InChI=1S/C23H20ClF3N6O3/c1-11-17(20(35)29-12-4-5-14(25)13(24)7-12)15-3-2-6-33(15)18(11)19(34)21(36)30-22(9-23(26,27)10-22)16-8-28-32-31-16/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32)
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n/an/an/an/a 1.80n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400082
PNG
(N-(3-chloro-4-fluorophenyl)-7-(2-((1-ethynyl-3,3-d...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)C#C)c2CCCn2c1C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C23H19ClF3N3O3/c1-3-22(10-23(26,27)11-22)29-21(33)19(31)17-12(2)18(30-8-4-5-16(17)30)20(32)28-13-6-7-15(25)14(24)9-13/h1,6-7,9H,4-5,8,10-11H2,2H3,(H,28,32)(H,29,33)
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n/an/an/an/a 1.80n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473038
PNG
(US10836769, Example 25)
Show SMILES Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2[C@@H]3C[C@@H]3Cn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1cnn[nH]1
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n/an/an/an/a 1.90n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400062
PNG
((1aR,6aR)-5-(2-((3,3-difluoro-1-(1H-1,2,3-triazol-...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2c[nH]nn2)c2C[C@H]3C[C@H]3n2c1C(=O)Nc1cc(F)c(F)c(F)c1
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n/an/an/an/a 1.90n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372342
PNG
(Preparation of (R)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCC(CC1)S(C)(=O)=O
Show InChI InChI=1S/C45H71FN2O4S/c1-30(2)33-13-22-45(47-25-28-48-26-16-32(17-27-48)53(8,51)52)24-23-42(6)35(38(33)45)9-10-37-41(5)18-14-34(40(3,4)36(41)15-19-43(37,42)7)31-11-20-44(29-46,21-12-31)39(49)50/h11,14,32-33,35-38,47H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t33-,35+,36-,37+,38+,41-,42+,43+,44+,45-/m0/s1
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n/an/an/an/a 1.93n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372350
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C44H70FN3O4S/c1-30(2)32-13-20-44(46-23-24-47-25-27-48(28-26-47)53(8,51)52)22-21-41(6)34(37(32)44)9-10-36-40(5)16-14-33(39(3,4)35(40)15-17-42(36,41)7)31-11-18-43(29-45,19-12-31)38(49)50/h11,14,32,34-37,46H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t32-,34+,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1
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n/an/an/an/a 1.95n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372345
PNG
(US10245275, Example 2a)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H67FN2O4S/c1-29(2)31-12-19-43(45-22-23-46-24-26-51(49,50)27-25-46)21-20-40(6)33(36(31)43)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-44,18-11-30)37(47)48/h10,13,31,33-36,45H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/t31-,33+,34-,35+,36+,39-,40+,41+,42-,43-/m0/s1
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n/an/an/an/a 1.98n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372419
PNG
(US10245275, Compound 2a)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)OC=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H67FN2O4S/c1-30(2)32-12-19-43(45-22-23-46-24-26-51(48,49)27-25-46)21-20-40(6)34(37(32)43)8-9-36-39(5)15-13-33(38(3,4)35(39)14-16-41(36,40)7)31-10-17-42(28-44,18-11-31)50-29-47/h10,13,29,32,34-37,45H,1,8-9,11-12,14-28H2,2-7H3/t32-,34+,35-,36+,37+,39-,40+,41+,42-,43-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372417
PNG
(US10245275, Compound B)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C)(CC6)OC=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H68N2O4S/c1-30(2)32-13-20-43(44-23-24-45-25-27-50(47,48)28-26-45)22-21-41(7)34(37(32)43)9-10-36-40(6)18-14-33(31-11-16-39(5,17-12-31)49-29-46)38(3,4)35(40)15-19-42(36,41)8/h11,14,29,32,34-37,44H,1,9-10,12-13,15-28H2,2-8H3/t32-,34+,35-,36+,37+,39?,40-,41+,42+,43-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372418
PNG
(US10245275, Compound 2)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(CF)(CC6)OC=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H67FN2O4S/c1-30(2)32-12-19-43(45-22-23-46-24-26-51(48,49)27-25-46)21-20-40(6)34(37(32)43)8-9-36-39(5)15-13-33(38(3,4)35(39)14-16-41(36,40)7)31-10-17-42(28-44,18-11-31)50-29-47/h10,13,29,32,34-37,45H,1,8-9,11-12,14-28H2,2-7H3/t32-,34+,35-,36+,37+,39-,40+,41+,42?,43-/m0/s1
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n/an/an/an/a 2n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372400
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCC1(O)CCOCC1
Show InChI InChI=1S/C44H68FNO4/c1-29(2)31-12-19-44(46-25-22-43(49)23-26-50-27-24-43)21-20-40(6)33(36(31)44)8-9-35-39(5)15-13-32(38(3,4)34(39)14-16-41(35,40)7)30-10-17-42(28-45,18-11-30)37(47)48/h10,13,31,33-36,46,49H,1,8-9,11-12,14-28H2,2-7H3,(H,47,48)/t31-,33+,34-,35+,36+,39-,40+,41+,42-,44-/m0/s1
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n/an/an/an/a 2.01n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400064
PNG
((1aR,6aR)-5-(2-((3,3-difluoro-1-(1H-1,2,3-triazol-...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2c[nH]nn2)c2C[C@H]3C[C@H]3n2c1C(=O)Nc1ccc(F)c(F)c1
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n/an/an/an/a 2.10n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372404
PNG
(Preparation of (S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCC[C@@]1(O)CC[C@@](C)(O)CC1
Show InChI InChI=1S/C46H72FNO4/c1-30(2)32-13-20-46(48-28-27-45(52)24-21-40(5,51)22-25-45)26-23-42(7)34(37(32)46)9-10-36-41(6)16-14-33(39(3,4)35(41)15-17-43(36,42)8)31-11-18-44(29-47,19-12-31)38(49)50/h11,14,32,34-37,48,51-52H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t32-,34+,35-,36+,37+,40-,41-,42+,43+,44-,45-,46-/m0/s1
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n/an/an/an/a 2.10n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400061
PNG
((1aR,6aR)-N-(3-chloro-4-fluorophenyl)-5-(2-((3,3-d...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2c[nH]nn2)c2C[C@H]3C[C@H]3n2c1C(=O)Nc1ccc(F)c(Cl)c1
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n/an/an/an/a 2.10n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372341
PNG
(US10245275, Example 1a)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCC(CC1)S(C)(=O)=O
Show InChI InChI=1S/C45H71FN2O4S/c1-30(2)33-13-22-45(47-25-28-48-26-16-32(17-27-48)53(8,51)52)24-23-42(6)35(38(33)45)9-10-37-41(5)18-14-34(40(3,4)36(41)15-19-43(37,42)7)31-11-20-44(29-46,21-12-31)39(49)50/h11,14,32-33,35-38,47H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t33-,35+,36-,37+,38+,41-,42+,43+,44-,45-/m0/s1
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n/an/an/an/a 2.25n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM472982
PNG
(US10836769, Example 3)
Show SMILES Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2CCCn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1nncs1
Show InChI InChI=1S/C23H19F4N5O3S/c1-11-16(19(34)29-12-4-5-13(24)14(25)7-12)15-3-2-6-32(15)17(11)18(33)20(35)30-22(8-23(26,27)9-22)21-31-28-10-36-21/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,29,34)(H,30,35)
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n/an/an/an/a 2.30n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372396
PNG
(Preparation of (1S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCC(O)CN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C44H69FN2O5S/c1-29(2)32-12-19-44(46-26-31(48)27-47-22-24-53(51,52)25-23-47)21-20-41(6)34(37(32)44)8-9-36-40(5)15-13-33(39(3,4)35(40)14-16-42(36,41)7)30-10-17-43(28-45,18-11-30)38(49)50/h10,13,31-32,34-37,46,48H,1,8-9,11-12,14-28H2,2-7H3,(H,49,50)/t31?,32-,34+,35-,36+,37+,40-,41+,42+,43-,44-/m0/s1
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n/an/an/an/a 2.33n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473031
PNG
(US10836769, Example 18)
Show SMILES Cc1c(C(=O)Nc2cc(F)c(F)c(F)c2)c2CCCn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1cnn[nH]1
Show InChI InChI=1S/C23H19F5N6O3/c1-10-16(20(36)30-11-5-12(24)17(26)13(25)6-11)14-3-2-4-34(14)18(10)19(35)21(37)31-22(8-23(27,28)9-22)15-7-29-33-32-15/h5-7H,2-4,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)
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n/an/an/an/a 2.40n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM472915
PNG
(US10836769, Example 1)
Show SMILES Cc1c(C(=O)Nc2cc(F)c(F)c(F)c2)c2CCCn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1nncs1
Show InChI InChI=1S/C23H18F5N5O3S/c1-10-15(19(35)30-11-5-12(24)16(26)13(25)6-11)14-3-2-4-33(14)17(10)18(34)20(36)31-22(7-23(27,28)8-22)21-32-29-9-37-21/h5-6,9H,2-4,7-8H2,1H3,(H,30,35)(H,31,36)
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n/an/an/an/a 2.5n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372364
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCCC1=O
Show InChI InChI=1S/C43H65FN2O3/c1-28(2)30-14-21-43(45-24-26-46-25-8-9-35(46)47)23-22-40(6)32(36(30)43)10-11-34-39(5)17-15-31(38(3,4)33(39)16-18-41(34,40)7)29-12-19-42(27-44,20-13-29)37(48)49/h12,15,30,32-34,36,45H,1,8-11,13-14,16-27H2,2-7H3,(H,48,49)/t30-,32+,33-,34+,36+,39-,40+,41+,42-,43-/m0/s1
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n/an/an/an/a 2.53n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372402
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCC1(O)CCN(CC1)S(C)(=O)=O
Show InChI InChI=1S/C45H71FN2O5S/c1-30(2)32-13-20-45(47-26-23-44(51)24-27-48(28-25-44)54(8,52)53)22-21-41(6)34(37(32)45)9-10-36-40(5)16-14-33(39(3,4)35(40)15-17-42(36,41)7)31-11-18-43(29-46,19-12-31)38(49)50/h11,14,32,34-37,47,51H,1,9-10,12-13,15-29H2,2-8H3,(H,49,50)/t32-,34+,35-,36+,37+,40-,41+,42+,43-,45-/m0/s1
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n/an/an/an/a 2.56n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473027
PNG
(US10836769, Example 14)
Show SMILES Cc1c(C(=O)Nc2ccc(F)cc2)c2[C@@H]3C[C@@H]3Cn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1cnn[nH]1
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n/an/an/an/a 2.60n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400111
PNG
(7-(2-((3,3-difluoro-1-(1H-1,2,3-triazol-4-yl)cyclo...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2c[nH]nn2)c2CCCn2c1C(=O)Nc1ccc(F)c(c1)C(F)F
Show InChI InChI=1S/C24H21F5N6O3/c1-11-17(19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16)15-3-2-6-35(15)18(11)21(37)31-12-4-5-14(25)13(7-12)20(26)27/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34)
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n/an/an/an/a 2.90n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473053
PNG
(US10836769, Example 39)
Show SMILES Cc1c(C(=O)Nc2ccc(F)c(F)c2)c2CCCn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1c[nH]nn1
Show InChI InChI=1S/C23H20F4N6O3/c1-11-17(20(35)29-12-4-5-13(24)14(25)7-12)15-3-2-6-33(15)18(11)19(34)21(36)30-22(9-23(26,27)10-22)16-8-28-32-31-16/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32)
PDB

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n/an/an/an/a 2.90n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372375
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCC(=O)N1CCC(C)(O)CC1
Show InChI InChI=1S/C45H69FN2O4/c1-29(2)31-13-20-45(47-27-36(49)48-25-23-40(5,52)24-26-48)22-21-42(7)33(37(31)45)9-10-35-41(6)16-14-32(39(3,4)34(41)15-17-43(35,42)8)30-11-18-44(28-46,19-12-30)38(50)51/h11,14,31,33-35,37,47,52H,1,9-10,12-13,15-28H2,2-8H3,(H,50,51)/t31-,33+,34-,35+,37+,41-,42+,43+,44-,45-/m0/s1
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n/an/an/an/a 2.98n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473069
PNG
(US10836769, Example 55)
Show SMILES FC(F)c1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC3(CC(F)(F)C3)c3c[nH]nn3)n3CCCc23)ccc1F
Show InChI InChI=1S/C23H18ClF5N6O3/c24-16-15(20(37)31-10-3-4-12(25)11(6-10)19(26)27)13-2-1-5-35(13)17(16)18(36)21(38)32-22(8-23(28,29)9-22)14-7-30-34-33-14/h3-4,6-7,19H,1-2,5,8-9H2,(H,31,37)(H,32,38)(H,30,33,34)
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n/an/an/an/a 3n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372420
PNG
(US10245275, Compound 2b)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(CC6)OC=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C43H67FN2O4S/c1-30(2)32-12-19-43(45-22-23-46-24-26-51(48,49)27-25-46)21-20-40(6)34(37(32)43)8-9-36-39(5)15-13-33(38(3,4)35(39)14-16-41(36,40)7)31-10-17-42(28-44,18-11-31)50-29-47/h10,13,29,32,34-37,45H,1,8-9,11-12,14-28H2,2-7H3/t32-,34+,35-,36+,37+,39-,40+,41+,42+,43-/m0/s1
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n/an/an/an/a 3n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400051
PNG
(N-(3-chloro-4-fluorophenyl)-7-(2-((3,3-difluoro-1-...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2c[nH]nn2)c2CCCn2c1C(=O)Nc1ccc(F)c(Cl)c1
Show InChI InChI=1S/C23H20ClF3N6O3/c1-11-17(19(34)21(36)30-22(9-23(26,27)10-22)16-8-28-32-31-16)15-3-2-6-33(15)18(11)20(35)29-12-4-5-14(25)13(24)7-12/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32)
PDB

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n/an/an/an/a 3.10n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372410
PNG
(Preparation of (S)-1-(fluoromethyl)-4-((1R,3aS,5aR...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCC1(O)CCC(CC1)OS(C)(=O)=O
Show InChI InChI=1S/C46H72FNO6S/c1-30(2)33-15-24-46(48-28-27-45(51)22-13-32(14-23-45)54-55(8,52)53)26-25-42(6)35(38(33)46)9-10-37-41(5)18-16-34(40(3,4)36(41)17-19-43(37,42)7)31-11-20-44(29-47,21-12-31)39(49)50/h11,16,32-33,35-38,48,51H,1,9-10,12-15,17-29H2,2-8H3,(H,49,50)/t32?,33-,35+,36-,37+,38+,41-,42+,43+,44-,45?,46-/m0/s1
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n/an/an/an/a 3.15n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400053
PNG
(7-(2-((3,3-difluoro-1-(1H-1,2,3-triazol-4-yl)cyclo...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2c[nH]nn2)c2CCCn2c1C(=O)Nc1ccc(F)c(F)c1
Show InChI InChI=1S/C23H20F4N6O3/c1-11-17(19(34)21(36)30-22(9-23(26,27)10-22)16-8-28-32-31-16)15-3-2-6-33(15)18(11)20(35)29-12-4-5-13(24)14(25)7-12/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,29,35)(H,30,36)(H,28,31,32)
PDB

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n/an/an/an/a 3.20n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400075
PNG
(7-(2-((3,3-difluoro-1-(1H-1,2,3-triazol-4-yl)cyclo...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2c[nH]nn2)c2CCCn2c1C(=O)Nc1cc(F)c(F)c(F)c1
Show InChI InChI=1S/C23H19F5N6O3/c1-10-16(19(35)21(37)31-22(8-23(27,28)9-22)15-7-29-33-32-15)14-3-2-4-34(14)18(10)20(36)30-11-5-12(24)17(26)13(25)6-11/h5-7H,2-4,8-9H2,1H3,(H,30,36)(H,31,37)(H,29,32,33)
PDB

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n/an/an/an/a 3.20n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473063
PNG
(US10836769, Example 49)
Show SMILES Cc1c(C(=O)Nc2ccc(F)c(c2)C(F)F)c2CCCn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1nncs1
Show InChI InChI=1S/C24H20F5N5O3S/c1-11-16(20(36)31-12-4-5-14(25)13(7-12)19(26)27)15-3-2-6-34(15)17(11)18(35)21(37)32-23(8-24(28,29)9-23)22-33-30-10-38-22/h4-5,7,10,19H,2-3,6,8-9H2,1H3,(H,31,36)(H,32,37)
PDB

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n/an/an/an/a 3.20n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Gag-Pol polyprotein (Capsid Protein)


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM372388
PNG
(Preparation of (S)-4-((1R,3aS,5aR,5bR,7aR,11aS,11b...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](CF)(CC6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)NCCS(=O)(=O)CCN1CCS(=O)(=O)CC1
Show InChI InChI=1S/C45H71FN2O6S2/c1-31(2)33-12-19-45(47-22-26-55(51,52)27-23-48-24-28-56(53,54)29-25-48)21-20-42(6)35(38(33)45)8-9-37-41(5)15-13-34(40(3,4)36(41)14-16-43(37,42)7)32-10-17-44(30-46,18-11-32)39(49)50/h10,13,33,35-38,47H,1,8-9,11-12,14-30H2,2-7H3,(H,49,50)/t33-,35+,36-,37+,38+,41-,42+,43+,44-,45-/m0/s1
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n/an/an/an/a 3.35n/an/an/an/a



VIIV HEALTHCARE UK (NO. 4) LIMITED

US Patent


Assay Description
MT-2 cells and 293T cells were obtained from the NIH AIDS Research and Reference Reagent Program. MT-2 cells were propagated in RPMI 1640 media suppl...


US Patent US10245275 (2019)


BindingDB Entry DOI: 10.7270/Q2MK6G6T
More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM473051
PNG
(US10836769, Example 37)
Show SMILES Cc1c(C(=O)Nc2ccc(F)c(c2)C(F)F)c2CCCn2c1C(=O)C(=O)NC1(CC(F)(F)C1)c1c[nH]nn1
Show InChI InChI=1S/C24H21F5N6O3/c1-11-17(21(37)31-12-4-5-14(25)13(7-12)20(26)27)15-3-2-6-35(15)18(11)19(36)22(38)32-23(9-24(28,29)10-23)16-8-30-34-33-16/h4-5,7-8,20H,2-3,6,9-10H2,1H3,(H,31,37)(H,32,38)(H,30,33,34)
PDB

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n/an/an/an/a 3.60n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10836769 (2020)

More data for this
Ligand-Target Pair
Capsid protein


(Hepatitis B virus genotype C subtype ayr (isolate ...)
BDBM400121
PNG
((1aR,6aR)-5-(2-((3,3-difluoro-1-(1H-1,2,3-triazol-...)
Show SMILES Cc1c(C(=O)C(=O)NC2(CC(F)(F)C2)c2cnn[nH]2)c2C[C@H]3C[C@H]3n2c1C(=O)Nc1ccc(F)cc1
PDB

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n/an/an/an/a 3.70n/an/an/an/a



GILEAD SCIENCES, INC.

US Patent


Assay Description
A HepG2 cell line overexpressing the HBV virus attachment receptor sodium-taurocholate cotransporting polypeptide (NTCP) was grown to confluency in D...


US Patent US10874640 (2020)

More data for this
Ligand-Target Pair
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