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Compile Data Set for Download or QSAR

Found 322 hits Enz. Inhib. hit(s) with Target = 'Envelope polyprotein GP160'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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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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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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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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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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...)
BDBM48988
PNG
(8-[(1-Cyclopentyl-1H-tetrazol-5-yl)-thiomorpholin-...)
Show SMILES O=c1[nH]c2cc3OCCOc3cc2cc1C(N1CCSCC1)c1nnnn1C1CCCC1
Show InChI InChI=1S/C22H26N6O3S/c29-22-16(11-14-12-18-19(13-17(14)23-22)31-8-7-30-18)20(27-5-9-32-10-6-27)21-24-25-26-28(21)15-3-1-2-4-15/h11-13,15,20H,1-10H2,(H,23,29)
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n/an/a 1.63E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM42612
PNG
(3-methyl-5-sulfanylidene-2H-isothiazole-4-carboxyl...)
Show SMILES CCOC(=O)c1c(C)[nH]sc1=S
Show InChI InChI=1S/C7H9NO2S2/c1-3-10-6(9)5-4(2)8-12-7(5)11/h8H,3H2,1-2H3
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95245
PNG
(2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyri...)
Show SMILES CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
Show InChI InChI=1S/C18H16N4O3S/c1-3-25-15(23)10-26-18-14(9-20)16(13(8-19)17(21)22-18)11-4-6-12(24-2)7-5-11/h4-7H,3,10H2,1-2H3,(H2,21,22)
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n/an/a 7.63E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM54959
PNG
(3-(2-furyl)-6-m-phenetyl-[1,2,4]triazolo[3,4-b][1,...)
Show SMILES CCOc1cccc(c1)-c1nn2c(nnc2s1)-c1ccco1
Show InChI InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)14-18-19-13(12-7-4-8-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3
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n/an/a>6.71E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM42302
PNG
(MLS000041013 | N-(2,3-dihydro-1,4-benzodioxin-6-yl...)
Show SMILES Cc1nc(SCC(=O)Nc2ccc3OCCOc3c2)c2oc3ccccc3c2n1
Show InChI InChI=1S/C21H17N3O4S/c1-12-22-19-14-4-2-3-5-15(14)28-20(19)21(23-12)29-11-18(25)24-13-6-7-16-17(10-13)27-9-8-26-16/h2-7,10H,8-9,11H2,1H3,(H,24,25)
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n/an/a 1.71E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95246
PNG
((3E)-4-(3-chlorophenyl)-3-(6-ketocyclohexa-2,4-die...)
Show SMILES Oc1ccccc1-c1n[nH]c2C(=O)N(CC3CCCO3)C(c12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H20ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-3,5-6,8-9,11,15,21,27H,4,7,10,12H2,(H,24,25)
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM39599
PNG
(MLS000056730 | N-(2-keto-4-methyl-chromen-7-yl)-2,...)
Show SMILES Cc1cc(=O)oc2cc(NC(=O)C3COc4ccccc4O3)ccc12
Show InChI InChI=1S/C19H15NO5/c1-11-8-18(21)25-16-9-12(6-7-13(11)16)20-19(22)17-10-23-14-4-2-3-5-15(14)24-17/h2-9,17H,10H2,1H3,(H,20,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95247
PNG
(4-[(3,5-dimethyl-4-isoxazolyl)methoxy]-3-methoxybe...)
Show SMILES COc1cc(ccc1OCc1c(C)noc1C)C(=O)Oc1ccccc1
Show InChI InChI=1S/C20H19NO5/c1-13-17(14(2)26-21-13)12-24-18-10-9-15(11-19(18)23-3)20(22)25-16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95248
PNG
(4-acetyl-N-(2,5-diethoxyphenyl)-3,5-dimethyl-1H-py...)
Show SMILES CCOc1ccc(OCC)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
Show InChI InChI=1S/C19H24N2O4/c1-6-24-14-8-9-16(25-7-2)15(10-14)21-19(23)18-11(3)17(13(5)22)12(4)20-18/h8-10,20H,6-7H2,1-5H3,(H,21,23)
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95249
PNG
(MLS000086249 | N-(2-chloranyl-4-fluoranyl-phenyl)-...)
Show SMILES Fc1ccc(NC(=O)c2ccc3c(c2)nc2CCCCCn2c3=O)c(Cl)c1
Show InChI InChI=1S/C20H17ClFN3O2/c21-15-11-13(22)6-8-16(15)24-19(26)12-5-7-14-17(10-12)23-18-4-2-1-3-9-25(18)20(14)27/h5-8,10-11H,1-4,9H2,(H,24,26)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM66270
PNG
(3-(cyclopropanecarbonylamino)-N-(4-methoxyphenyl)-...)
Show SMILES COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1
Show InChI InChI=1S/C20H18N2O4/c1-25-14-10-8-13(9-11-14)21-20(24)18-17(22-19(23)12-6-7-12)15-4-2-3-5-16(15)26-18/h2-5,8-12H,6-7H2,1H3,(H,21,24)(H,22,23)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95250
PNG
(MLS000065772 | N-(5-ethylsulfanyl-1,3,4-thiadiazol...)
Show SMILES CCSc1nnc(NC(=O)c2cc3CCCCc3s2)s1
Show InChI InChI=1S/C13H15N3OS3/c1-2-18-13-16-15-12(20-13)14-11(17)10-7-8-5-3-4-6-9(8)19-10/h7H,2-6H2,1H3,(H,14,15,17)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM30906
PNG
(2-(5-hydroxy-2-keto-4,7-dimethyl-chromen-3-yl)acet...)
Show SMILES COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O
Show InChI InChI=1S/C14H14O5/c1-7-4-10(15)13-8(2)9(6-12(16)18-3)14(17)19-11(13)5-7/h4-5,15H,6H2,1-3H3
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n/an/a 5.61E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM33060
PNG
(4-(5-methyl-2-furanyl)-2-sulfanylidene-5,6,7,8-tet...)
Show SMILES Cc1ccc(o1)-c1c2CCCCc2[nH]c(=S)c1C#N
Show InChI InChI=1S/C15H14N2OS/c1-9-6-7-13(18-9)14-10-4-2-3-5-12(10)17-15(19)11(14)8-16/h6-7H,2-5H2,1H3,(H,17,19)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95251
PNG
(2-(2-Cyclopropyl-5,6-dimethyl-thieno[2,3-d]pyrimid...)
Show SMILES Cc1cc(NC(=O)CSc2nc(nc3sc(C)c(C)c23)C2CC2)no1
Show InChI InChI=1S/C17H18N4O2S2/c1-8-6-12(21-23-8)18-13(22)7-24-16-14-9(2)10(3)25-17(14)20-15(19-16)11-4-5-11/h6,11H,4-5,7H2,1-3H3,(H,18,21,22)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM87726
PNG
(MLS000539029 | N-(4-keto-6,7-dimethoxy-2-thioxo-1H...)
Show SMILES COc1cc2[nH]c(=S)n(NC(=O)c3ccccc3)c(=O)c2cc1OC
Show InChI InChI=1S/C17H15N3O4S/c1-23-13-8-11-12(9-14(13)24-2)18-17(25)20(16(11)22)19-15(21)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,25)(H,19,21)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM41012
PNG
(1-[4-(2-phenyl-4-pyrimidinyl)phenyl]-1H-1,3-benzim...)
Show SMILES c1nc2ccccc2n1-c1ccc(cc1)-c1ccnc(n1)-c1ccccc1
Show InChI InChI=1S/C23H16N4/c1-2-6-18(7-3-1)23-24-15-14-20(26-23)17-10-12-19(13-11-17)27-16-25-21-8-4-5-9-22(21)27/h1-16H
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n/an/a 2.20E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95252
PNG
(MLS000529842 | N-[2-(2-methyl-1-indolyl)ethyl]cycl...)
Show SMILES Cc1cc2ccccc2n1CCNC(=O)C1CCCCC1
Show InChI InChI=1S/C18H24N2O/c1-14-13-16-9-5-6-10-17(16)20(14)12-11-19-18(21)15-7-3-2-4-8-15/h5-6,9-10,13,15H,2-4,7-8,11-12H2,1H3,(H,19,21)
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n/an/a 2.37E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95253
PNG
(MLS000531638 | N-(4-acetylphenyl)-2,5-dimethoxy-be...)
Show SMILES COc1ccc(OC)c(c1)S(=O)(=O)Nc1ccc(cc1)C(C)=O
Show InChI InChI=1S/C16H17NO5S/c1-11(18)12-4-6-13(7-5-12)17-23(19,20)16-10-14(21-2)8-9-15(16)22-3/h4-10,17H,1-3H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM56369
PNG
(3-ethyl-2-mercapto-6,7,8,9-tetrahydropyrimido[4,5-...)
Show SMILES CCn1c(=S)[nH]c2nc3CCCCc3cc2c1=O
Show InChI InChI=1S/C13H15N3OS/c1-2-16-12(17)9-7-8-5-3-4-6-10(8)14-11(9)15-13(16)18/h7H,2-6H2,1H3,(H,14,15,18)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95254
PNG
(1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methyl...)
Show SMILES Cc1cccc(NC(=O)C2CCCN(C2)S(=O)(=O)c2cccc3nsnc23)c1
Show InChI InChI=1S/C19H20N4O3S2/c1-13-5-2-7-15(11-13)20-19(24)14-6-4-10-23(12-14)28(25,26)17-9-3-8-16-18(17)22-27-21-16/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3,(H,20,24)
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n/an/a 4.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95255
PNG
(2-amino-4-(4-isopropylphenyl)-6-{[2-oxo-2-(1-piper...)
Show SMILES CC(C)c1ccc(cc1)-c1c(C#N)c(N)nc(SCC(=O)N2CCCCC2)c1C#N
Show InChI InChI=1S/C23H25N5OS/c1-15(2)16-6-8-17(9-7-16)21-18(12-24)22(26)27-23(19(21)13-25)30-14-20(29)28-10-4-3-5-11-28/h6-9,15H,3-5,10-11,14H2,1-2H3,(H2,26,27)
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n/an/a 6.05E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95256
PNG
(2-(2-Methyl-benzo[4,5]furo[3,2-d]pyrimidin-4-ylsul...)
Show SMILES Cc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
Show InChI InChI=1S/C21H19N3O2S/c1-14-23-19-16-9-5-6-10-17(16)26-20(19)21(24-14)27-13-18(25)22-12-11-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,22,25)
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n/an/a 3.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95257
PNG
(MLS000566665 | N-(5-benzylsulfanyl-1,3,4-thiadiazo...)
Show SMILES O=C(Nc1nnc(SCc2ccccc2)s1)c1cc2CCCCc2s1
Show InChI InChI=1S/C18H17N3OS3/c22-16(15-10-13-8-4-5-9-14(13)24-15)19-17-20-21-18(25-17)23-11-12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H,19,20,22)
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n/an/a 4.45E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95258
PNG
(MLS000564102 | N-(1-amino-3-methyl-1-oxobutan-2-yl...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N(Cc1ccco1)C(C(C)C)C(N)=O
Show InChI InChI=1S/C25H27N3O5/c1-16(2)22(23(26)29)28(15-19-7-6-14-33-19)25(31)20-8-4-5-9-21(20)27-24(30)17-10-12-18(32-3)13-11-17/h4-14,16,22H,15H2,1-3H3,(H2,26,29)(H,27,30)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95259
PNG
(3,4-dimethyl-2-(4-methylphenyl)-2,6-dihydro-7H-pyr...)
Show SMILES Cc1n(nc2c1c(C)n[nH]c2=S)-c1ccc(C)cc1
Show InChI InChI=1S/C14H14N4S/c1-8-4-6-11(7-5-8)18-10(3)12-9(2)15-16-14(19)13(12)17-18/h4-7H,1-3H3,(H,16,19)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95260
PNG
(MLS000537583 | N-(5-benzoyl-4-phenyl-2-thiazolyl)c...)
Show SMILES COC(=O)Nc1nc(c(s1)C(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C18H14N2O3S/c1-23-18(22)20-17-19-14(12-8-4-2-5-9-12)16(24-17)15(21)13-10-6-3-7-11-13/h2-11H,1H3,(H,19,20,22)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95261
PNG
(2-(3-Cyano-4-methoxymethyl-6-methyl-2-oxo-2H-pyrid...)
Show SMILES COCc1cc(C)n(CC(=O)Nc2ccc(Cl)cc2Cl)c(=O)c1C#N
Show InChI InChI=1S/C17H15Cl2N3O3/c1-10-5-11(9-25-2)13(7-20)17(24)22(10)8-16(23)21-15-4-3-12(18)6-14(15)19/h3-6H,8-9H2,1-2H3,(H,21,23)
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n/an/a 2.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95262
PNG
(10-(4-chlorophenyl)-8,9-dihydro-3H-cyclopenta[5...)
Show SMILES Clc1ccc(cc1)-c1c2CCCc2nc2sc3c([nH]cnc3=O)c12
Show InChI InChI=1S/C18H12ClN3OS/c19-10-6-4-9(5-7-10)13-11-2-1-3-12(11)22-18-14(13)15-16(24-18)17(23)21-8-20-15/h4-8H,1-3H2,(H,20,21,23)
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n/an/a 3.22E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM47222
PNG
(3-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-(4-flu...)
Show SMILES Cc1c(Cl)c(nn1C)-c1n[nH]c(=S)n1-c1ccc(F)cc1
Show InChI InChI=1S/C13H11ClFN5S/c1-7-10(14)11(18-19(7)2)12-16-17-13(21)20(12)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,17,21)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95263
PNG
(2-(5,6-Dimethyl-2-propyl-thieno[2,3-d]pyrimidin-4-...)
Show SMILES CCCc1nc(SCC(=O)Nc2nnc(CC)s2)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C17H21N5OS3/c1-5-7-11-18-15(14-9(3)10(4)25-16(14)19-11)24-8-12(23)20-17-22-21-13(6-2)26-17/h5-8H2,1-4H3,(H,20,22,23)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95264
PNG
(2-[2-[(4-methylphenyl)carbamothioylamino]-1,3-thia...)
Show SMILES Cc1ccc(NC(=S)Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
Show InChI InChI=1S/C19H18N4OS2/c1-13-7-9-15(10-8-13)21-18(25)23-19-22-16(12-26-19)11-17(24)20-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,20,24)(H2,21,22,23,25)
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM78637
PNG
(1,5-dihydropyrimid[5,4-b]indole-4-thione | 1,5-dih...)
Show SMILES S=c1[nH]cnc2c3ccccc3[nH]c12
Show InChI InChI=1S/C10H5N3S/c14-10-9-8(11-5-12-10)6-3-1-2-4-7(6)13-9/h1-5H
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n/an/a 2.81E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95265
PNG
(2-(4-morpholinophenyl)quinoline | 4-(4-quinolin-2-...)
Show SMILES C1CN(CCO1)c1ccc(cc1)-c1ccc2ccccc2n1
Show InChI InChI=1S/C19H18N2O/c1-2-4-18-15(3-1)7-10-19(20-18)16-5-8-17(9-6-16)21-11-13-22-14-12-21/h1-10H,11-14H2
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95266
PNG
((2E)-1-(4-methoxyphenyl)-2-(7-methyl-[1,3]dioxolo[...)
Show SMILES COc1ccc(cc1)C(=O)\C=C1\Sc2cc3OCOc3cc2N1C
Show InChI InChI=1S/C18H15NO4S/c1-19-13-7-15-16(23-10-22-15)9-17(13)24-18(19)8-14(20)11-3-5-12(21-2)6-4-11/h3-9H,10H2,1-2H3/b18-8+
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95267
PNG
(1-N-cyclopropyl-4-N-(2-methylcyclohexyl)-4-N-[(3,4...)
Show SMILES COc1cc(CN(C2CCCCC2C)S(=O)(=O)c2ccc(cc2)S(=O)(=O)NC2CC2)cc(OC)c1OC
Show InChI InChI=1S/C26H36N2O7S2/c1-18-7-5-6-8-23(18)28(17-19-15-24(33-2)26(35-4)25(16-19)34-3)37(31,32)22-13-11-21(12-14-22)36(29,30)27-20-9-10-20/h11-16,18,20,23,27H,5-10,17H2,1-4H3
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n/an/a>6.71E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM95268
PNG
(6-Methyl-9H-2,4,9-triaza-fluorene-1-thiol | 8-meth...)
Show SMILES Cc1ccc2[nH]c3c(nc[nH]c3=S)c2c1
Show InChI InChI=1S/C11H7N3S/c1-6-2-3-8-7(4-6)9-10(14-8)11(15)13-5-12-9/h2-5H,1H3
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n/an/a>6.71E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
HIV-1 B HXB2-LAI-IIIB-BRU


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM82724
PNG
(MLS000585398 | N-(2-ethylphenyl)-2-[2-(4-methoxyph...)
Show SMILES CCc1ccccc1NC(=O)COc1ccc2oc(cc(=O)c2c1)-c1ccc(OC)cc1
Show InChI InChI=1S/C26H23NO5/c1-3-17-6-4-5-7-22(17)27-26(29)16-31-20-12-13-24-21(14-20)23(28)15-25(32-24)18-8-10-19(30-2)11-9-18/h4-15H,3,16H2,1-2H3,(H,27,29)
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n/an/a>6.70E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2KD1WJB
More data for this
Ligand-Target Pair
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