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Compile Data Set for Download or QSAR

Found 19 hits from Clarkson University   
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410041
PNG
(CHEMBL178951)
Show SMILES NC(C=O)c1cccc(c1)N1[C@H](Cc2ccccc2)[C@H](O)[C@@H](CCc2ccccc2)N(C1=O)c1cccc(c1)C(=N)NO
Show InChI InChI=1S/C34H35N5O4/c35-29(22-40)25-13-7-15-27(20-25)39-31(19-24-11-5-2-6-12-24)32(41)30(18-17-23-9-3-1-4-10-23)38(34(39)42)28-16-8-14-26(21-28)33(36)37-43/h1-16,20-22,29-32,41,43H,17-19,35H2,(H2,36,37)/t29?,30-,31-,32-/m1/s1
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0.0182n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410036
PNG
(CHEMBL179761)
Show SMILES NC(=O)c1cccc(c1)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1cccc(c1)C(N)=O
Show InChI InChI=1S/C33H32N4O4/c34-31(39)24-13-7-15-26(20-24)36-28(18-17-22-9-3-1-4-10-22)30(38)29(19-23-11-5-2-6-12-23)37(33(36)41)27-16-8-14-25(21-27)32(35)40/h1-16,20-21,28-30,38H,17-19H2,(H2,34,39)(H2,35,40)/t28-,29-,30-/m1/s1
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0.0871n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410038
PNG
(CHEMBL179103)
Show SMILES Nc1cc(ccc1F)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1ccc(F)c(N)c1
Show InChI InChI=1S/C31H30F2N4O2/c32-24-14-12-22(18-26(24)34)36-28(16-11-20-7-3-1-4-8-20)30(38)29(17-21-9-5-2-6-10-21)37(31(36)39)23-13-15-25(33)27(35)19-23/h1-10,12-15,18-19,28-30,38H,11,16-17,34-35H2/t28-,29-,30-/m1/s1
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0.251n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410028
PNG
(CHEMBL359753)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)c1cccc(O)c1)c1cccc(O)c1
Show InChI InChI=1S/C31H30N2O4/c34-26-15-7-13-24(20-26)32-28(18-17-22-9-3-1-4-10-22)30(36)29(19-23-11-5-2-6-12-23)33(31(32)37)25-14-8-16-27(35)21-25/h1-16,20-21,28-30,34-36H,17-19H2/t28-,29-,30-/m1/s1
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0.302n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410031
PNG
(CHEMBL362069)
Show SMILES OCc1cccc(c1)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1cccc(CO)c1
Show InChI InChI=1S/C33H34N2O4/c36-22-26-13-7-15-28(19-26)34-30(18-17-24-9-3-1-4-10-24)32(38)31(21-25-11-5-2-6-12-25)35(33(34)39)29-16-8-14-27(20-29)23-37/h1-16,19-20,30-32,36-38H,17-18,21-23H2/t30-,31-,32-/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410042
PNG
(CHEMBL366431)
Show SMILES NC(=O)c1cc(ccc1F)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1ccc(F)c(c1)C(N)=O
Show InChI InChI=1S/C33H30F2N4O4/c34-26-14-12-22(18-24(26)31(36)41)38-28(16-11-20-7-3-1-4-8-20)30(40)29(17-21-9-5-2-6-10-21)39(33(38)43)23-13-15-27(35)25(19-23)32(37)42/h1-10,12-15,18-19,28-30,40H,11,16-17H2,(H2,36,41)(H2,37,42)/t28-,29-,30-/m1/s1
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1.41n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410032
PNG
(CHEMBL361980)
Show SMILES COC(=O)c1cccc(c1)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1cccc(c1)C(=O)OC
Show InChI InChI=1S/C35H34N2O6/c1-42-33(39)26-15-9-17-28(22-26)36-30(20-19-24-11-5-3-6-12-24)32(38)31(21-25-13-7-4-8-14-25)37(35(36)41)29-18-10-16-27(23-29)34(40)43-2/h3-18,22-23,30-32,38H,19-21H2,1-2H3/t30-,31-,32-/m1/s1
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1.51n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410045
PNG
(CHEMBL179250)
Show SMILES Nc1cccc(c1)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1cccc(N)c1
Show InChI InChI=1S/C31H32N4O2/c32-24-13-7-15-26(20-24)34-28(18-17-22-9-3-1-4-10-22)30(36)29(19-23-11-5-2-6-12-23)35(31(34)37)27-16-8-14-25(33)21-27/h1-16,20-21,28-30,36H,17-19,32-33H2/t28-,29-,30-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410027
PNG
(CHEMBL180816)
Show SMILES OCc1ccc(cc1)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1ccc(CO)cc1
Show InChI InChI=1S/C33H34N2O4/c36-22-26-11-16-28(17-12-26)34-30(20-15-24-7-3-1-4-8-24)32(38)31(21-25-9-5-2-6-10-25)35(33(34)39)29-18-13-27(23-37)14-19-29/h1-14,16-19,30-32,36-38H,15,20-23H2/t30-,31-,32-/m1/s1
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2.51n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410034
PNG
(CHEMBL181166)
Show SMILES CNc1cccc(c1)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1cccc(NC)c1
Show InChI InChI=1S/C33H36N4O2/c1-34-26-15-9-17-28(22-26)36-30(20-19-24-11-5-3-6-12-24)32(38)31(21-25-13-7-4-8-14-25)37(33(36)39)29-18-10-16-27(23-29)35-2/h3-18,22-23,30-32,34-35,38H,19-21H2,1-2H3/t30-,31-,32-/m1/s1
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4.90n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410035
PNG
(CHEMBL181514)
Show SMILES Nc1ccc(cc1F)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1ccc(N)c(F)c1
Show InChI InChI=1S/C31H30F2N4O2/c32-24-18-22(12-14-26(24)34)36-28(16-11-20-7-3-1-4-8-20)30(38)29(17-21-9-5-2-6-10-21)37(31(36)39)23-13-15-27(35)25(33)19-23/h1-10,12-15,18-19,28-30,38H,11,16-17,34-35H2/t28-,29-,30-/m1/s1
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7.94n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410039
PNG
(CHEMBL179367)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)c1cccc(c1)C#N)c1cccc(c1)C#N
Show InChI InChI=1S/C33H28N4O2/c34-22-26-13-7-15-28(19-26)36-30(18-17-24-9-3-1-4-10-24)32(38)31(21-25-11-5-2-6-12-25)37(33(36)39)29-16-8-14-27(20-29)23-35/h1-16,19-20,30-32,38H,17-18,21H2/t30-,31-,32-/m1/s1
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11.0n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410037
PNG
(CHEMBL178277)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H30N2O2/c34-30-28(22-21-24-13-5-1-6-14-24)32(26-17-9-3-10-18-26)31(35)33(27-19-11-4-12-20-27)29(30)23-25-15-7-2-8-16-25/h1-20,28-30,34H,21-23H2/t28-,29-,30-/m1/s1
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15.1n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410044
PNG
(CHEMBL361999)
Show SMILES NC(C=O)c1cccc(c1)N1[C@@H](Cc2ccccc2)[C@@H](O)[C@H](CCc2ccccc2)N(C1=O)c1cccc(c1)C(=N)NO
Show InChI InChI=1S/C34H35N5O4/c35-29(22-40)25-13-7-15-27(20-25)39-31(19-24-11-5-2-6-12-24)32(41)30(18-17-23-9-3-1-4-10-23)38(34(39)42)28-16-8-14-26(21-28)33(36)37-43/h1-16,20-22,29-32,41,43H,17-19,35H2,(H2,36,37)/t29?,30-,31-,32-/m0/s1
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550n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410043
PNG
(CHEMBL180655)
Show SMILES CNc1cccc(c1)N1[C@@H](CCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)N(C1=O)c1cccc(NC)c1
Show InChI InChI=1S/C33H36N4O2/c1-34-26-15-9-17-28(22-26)36-30(20-19-24-11-5-3-6-12-24)32(38)31(21-25-13-7-4-8-14-25)37(33(36)39)29-18-10-16-27(23-29)35-2/h3-18,22-23,30-32,34-35,38H,19-21H2,1-2H3/t30-,31-,32-/m0/s1
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776n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410033
PNG
(CHEMBL180120)
Show SMILES COC(=O)c1ccc(cc1)N1[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N(C1=O)c1ccc(cc1)C(=O)OC
Show InChI InChI=1S/C35H34N2O6/c1-42-33(39)26-14-18-28(19-15-26)36-30(22-13-24-9-5-3-6-10-24)32(38)31(23-25-11-7-4-8-12-25)37(35(36)41)29-20-16-27(17-21-29)34(40)43-2/h3-12,14-21,30-32,38H,13,22-23H2,1-2H3/t30-,31-,32-/m1/s1
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1.95E+3n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410029
PNG
(CHEMBL181507)
Show SMILES NC(=O)c1cccc(c1)N1[C@@H](CCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)N(C1=O)c1cccc(c1)C(N)=O
Show InChI InChI=1S/C33H32N4O4/c34-31(39)24-13-7-15-26(20-24)36-28(18-17-22-9-3-1-4-10-22)30(38)29(19-23-11-5-2-6-12-23)37(33(36)41)27-16-8-14-25(21-27)32(35)40/h1-16,20-21,28-30,38H,17-19H2,(H2,34,39)(H2,35,40)/t28-,29-,30-/m0/s1
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3.31E+3n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410030
PNG
(CHEMBL426424)
Show SMILES Nc1cccc(c1)N1[C@@H](CCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)N(C1=O)c1cccc(N)c1
Show InChI InChI=1S/C31H32N4O2/c32-24-13-7-15-26(20-24)34-28(18-17-22-9-3-1-4-10-22)30(36)29(19-23-11-5-2-6-12-23)35(31(34)37)27-16-8-14-25(33)21-27/h1-16,20-21,28-30,36H,17-19,32-33H2/t28-,29-,30-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.79E+3n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50410040
PNG
(CHEMBL179666)
Show SMILES Nc1cc(ccc1F)N1[C@@H](CCc2ccccc2)[C@H](O)[C@H](Cc2ccccc2)N(C1=O)c1ccc(F)c(N)c1
Show InChI InChI=1S/C31H30F2N4O2/c32-24-14-12-22(18-26(24)34)36-28(16-11-20-7-3-1-4-8-20)30(38)29(17-21-9-5-2-6-10-21)37(31(36)39)23-13-15-25(33)27(35)19-23/h1-10,12-15,18-19,28-30,38H,11,16-17,34-35H2/t28-,29-,30-/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.94E+3n/an/an/an/an/an/an/an/a



Clarkson University

Curated by ChEMBL


Assay Description
Antiviral activity potency was assessed by measuring effect on the accumulation of viral RNA transcripts 3 days after infection of MT-2 cells with HI...


Bioorg Med Chem Lett 15: 3767-70 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.087
BindingDB Entry DOI: 10.7270/Q2SQ91KF
More data for this
Ligand-Target Pair