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Compile Data Set for Download or QSAR

Found 12 hits of ec50 for UniProtKB: P04578   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50002692
PNG
((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1
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n/an/an/an/a 3n/an/an/an/a



Chimerix, Inc.

US Patent


Assay Description
The in vitro antiviral activity profile for CMX157 was evaluated for cell-type effects and HIV strain effects. It is active against all major subtype...


US Patent US9694024 (2017)


BindingDB Entry DOI: 10.7270/Q2BV7DRT
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM77141
PNG
(CMX157 ion)
Show SMILES CCCCCCCCCCCCCCCCOCCCOP([O-])(=O)CO[C@H](C)Cn1cnc2c(N)ncnc12
Show InChI InChI=1S/C28H52N5O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-36-19-17-20-38-39(34,35)24-37-25(2)21-33-23-32-26-27(29)30-22-31-28(26)33/h22-23,25H,3-21,24H2,1-2H3,(H,34,35)(H2,29,30,31)/p-1/t25-/m1/s1
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n/an/an/an/a<30n/an/an/an/a



Chimerix, Inc.

US Patent


Assay Description
The in vitro antiviral activity profile for CMX157 was evaluated for cell-type effects and HIV strain effects. It is active against all major subtype...


US Patent US9694024 (2017)


BindingDB Entry DOI: 10.7270/Q2BV7DRT
More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM235034
PNG
(Preparation of 2-(((1R,3aS,5aR,5bR,7aR,11aS,11bR,1...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C#Cc1ccccc1C(O)=O
Show InChI InChI=1S/C45H54O4/c1-28(2)32-19-25-45(24-18-29-10-8-9-11-33(29)40(48)49)27-26-43(6)35(38(32)45)16-17-37-42(5)22-20-34(30-12-14-31(15-13-30)39(46)47)41(3,4)36(42)21-23-44(37,43)7/h8-15,20,32,35-38H,1,16-17,19,21-23,25-27H2,2-7H3,(H,46,47)(H,48,49)/t32-,35+,36-,37+,38+,42-,43+,44+,45+/m0/s1
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n/an/an/an/a 80n/an/an/an/a



ViiV HEALTHCARE UK (NO.5) 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 US10047118 (2018)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM235036
PNG
(Preparation of 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)c1nnco1
Show InChI InChI=1S/C38H50N2O3/c1-23(2)26-14-19-38(33-40-39-22-43-33)21-20-36(6)28(31(26)38)12-13-30-35(5)17-15-27(24-8-10-25(11-9-24)32(41)42)34(3,4)29(35)16-18-37(30,36)7/h8-11,15,22,26,28-31H,1,12-14,16-21H2,2-7H3,(H,41,42)/t26-,28+,29-,30+,31+,35-,36+,37+,38-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



ViiV HEALTHCARE UK (NO.5) 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 US10047118 (2018)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM235039
PNG
(Preparation of 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)c1ncn(CCN2CCS(=O)(=O)CC2)n1
Show InChI InChI=1S/C44H62N4O4S/c1-29(2)32-14-19-44(39-45-28-48(46-39)23-22-47-24-26-53(51,52)27-25-47)21-20-42(6)34(37(32)44)12-13-36-41(5)17-15-33(30-8-10-31(11-9-30)38(49)50)40(3,4)35(41)16-18-43(36,42)7/h8-11,15,28,32,34-37H,1,12-14,16-27H2,2-7H3,(H,49,50)/t32-,34+,35-,36+,37+,41-,42+,43+,44-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



ViiV HEALTHCARE UK (NO.5) 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 US10047118 (2018)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM235038
PNG
(Preparation of 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)c1nc[nH]n1
Show InChI InChI=1S/C38H51N3O2/c1-23(2)26-14-19-38(33-39-22-40-41-33)21-20-36(6)28(31(26)38)12-13-30-35(5)17-15-27(24-8-10-25(11-9-24)32(42)43)34(3,4)29(35)16-18-37(30,36)7/h8-11,15,22,26,28-31H,1,12-14,16-21H2,2-7H3,(H,42,43)(H,39,40,41)/t26-,28+,29-,30+,31+,35-,36+,37+,38-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



ViiV HEALTHCARE UK (NO.5) 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 US10047118 (2018)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM235040
PNG
(Preparation of 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)c1ncnn1C
Show InChI InChI=1S/C39H53N3O2/c1-24(2)27-15-20-39(34-40-23-41-42(34)8)22-21-37(6)29(32(27)39)13-14-31-36(5)18-16-28(25-9-11-26(12-10-25)33(43)44)35(3,4)30(36)17-19-38(31,37)7/h9-12,16,23,27,29-32H,1,13-15,17-22H2,2-8H3,(H,43,44)/t27-,29+,30-,31+,32+,36-,37+,38+,39-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



ViiV HEALTHCARE UK (NO.5) 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 US10047118 (2018)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM235035
PNG
(Preparation of 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(cc6)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C#Cc1ccsc1-c1nnn[nH]1
Show InChI InChI=1S/C43H52N4O2S/c1-26(2)30-15-22-43(21-14-28-18-25-50-36(28)37-44-46-47-45-37)24-23-41(6)32(35(30)43)12-13-34-40(5)19-16-31(27-8-10-29(11-9-27)38(48)49)39(3,4)33(40)17-20-42(34,41)7/h8-11,16,18,25,30,32-35H,1,12-13,15,17,19-20,22-24H2,2-7H3,(H,48,49)(H,44,45,46,47)/t30-,32+,33-,34+,35+,40-,41+,42+,43+/m0/s1
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n/an/an/an/a<100n/an/an/an/a



ViiV HEALTHCARE UK (NO.5) 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 US10047118 (2018)

More data for this
Ligand-Target Pair
Envelope polyprotein GP160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM235037
PNG
(Preparation of 4-((1R,3aS,5aR,5bR,7aR,11aS,11bR,13...)
Show SMILES CN(C)Cc1nnc(o1)[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC=C(c5ccc(cc5)C(O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C
Show InChI InChI=1S/C41H57N3O3/c1-25(2)28-16-21-41(36-43-42-33(47-36)24-44(8)9)23-22-39(6)30(34(28)41)14-15-32-38(5)19-17-29(26-10-12-27(13-11-26)35(45)46)37(3,4)31(38)18-20-40(32,39)7/h10-13,17,28,30-32,34H,1,14-16,18-24H2,2-9H3,(H,45,46)/t28-,30+,31-,32+,34+,38-,39+,40+,41-/m0/s1
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n/an/an/an/a>100n/an/an/an/a



ViiV HEALTHCARE UK (NO.5) 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 US10047118 (2018)

More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM77097
PNG
(CMX157-210)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCO
Show InChI InChI=1S/C12H20N5O5P/c1-9(21-8-23(19,20)22-4-2-3-18)5-17-7-16-10-11(13)14-6-15-12(10)17/h6-7,9,18H,2-5,8H2,1H3,(H,19,20)(H2,13,14,15)/t9-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Chimerix, Inc.

US Patent


Assay Description
The in vitro antiviral activity profile for CMX157 was evaluated for cell-type effects and HIV strain effects. It is active against all major subtype...


US Patent US9694024 (2017)


BindingDB Entry DOI: 10.7270/Q2BV7DRT
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM77108
PNG
(CMX157-220)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCCCC(O)=O
Show InChI InChI=1S/C16H26N5O7P/c1-12(8-21-10-20-14-15(17)18-9-19-16(14)21)27-11-29(24,25)28-7-3-6-26-5-2-4-13(22)23/h9-10,12H,2-8,11H2,1H3,(H,22,23)(H,24,25)(H2,17,18,19)/t12-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Chimerix, Inc.

US Patent


Assay Description
The in vitro antiviral activity profile for CMX157 was evaluated for cell-type effects and HIV strain effects. It is active against all major subtype...


US Patent US9694024 (2017)


BindingDB Entry DOI: 10.7270/Q2BV7DRT
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM77105
PNG
(CMX157-211)
Show SMILES C[C@H](Cn1cnc2c(N)ncnc12)OCP(O)(=O)OCCCOCC(O)=O
Show InChI InChI=1S/C14H22N5O7P/c1-10(5-19-8-18-12-13(15)16-7-17-14(12)19)25-9-27(22,23)26-4-2-3-24-6-11(20)21/h7-8,10H,2-6,9H2,1H3,(H,20,21)(H,22,23)(H2,15,16,17)/t10-/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Chimerix, Inc.

US Patent


Assay Description
The in vitro antiviral activity profile for CMX157 was evaluated for cell-type effects and HIV strain effects. It is active against all major subtype...


US Patent US9694024 (2017)


BindingDB Entry DOI: 10.7270/Q2BV7DRT
More data for this
Ligand-Target Pair