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Compile Data Set for Download or QSAR

Found 262 hits of ec50 for UniProtKB: P04585   
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
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461430
PNG
(CHEMBL4226862)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN(CCO)CCO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32|
Show InChI InChI=1S/C43H66N2O4/c1-29(2)32-14-19-43(28-44-22-23-45(24-26-46)25-27-47)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(48)49)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44,46-47H,1,12-14,16-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1
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n/an/an/an/a 0.340n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461421
PNG
(CHEMBL3828596)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCC1=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33|
Show InChI InChI=1S/C44H64N2O3/c1-29(2)32-17-22-44(28-45-25-9-27-46-26-8-10-37(46)47)24-23-42(6)34(38(32)44)15-16-36-41(5)20-18-33(30-11-13-31(14-12-30)39(48)49)40(3,4)35(41)19-21-43(36,42)7/h11-14,18,32,34-36,38,45H,1,8-10,15-17,19-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,38+,41-,42+,43+,44+/m0/s1
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n/an/an/an/a 0.680n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461442
PNG
(CHEMBL4225363)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCN(C)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34|
Show InChI InChI=1S/C45H69N3O2/c1-31(2)34-16-21-45(30-46-24-9-25-48-28-26-47(8)27-29-48)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(49)50)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39,46H,1,9,14-16,18-30H2,2-8H3,(H,49,50)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
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n/an/an/an/a 0.700n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461417
PNG
(CHEMBL4225028)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:34|
Show InChI InChI=1S/C43H64N2O4S/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-50(48,49)27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1
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n/an/an/an/a 0.700n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461426
PNG
(CHEMBL4226018)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNC(=O)CNC)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:28|
Show InChI InChI=1S/C40H58N2O3/c1-25(2)28-15-20-40(24-42-33(43)23-41-8)22-21-38(6)30(34(28)40)13-14-32-37(5)18-16-29(26-9-11-27(12-10-26)35(44)45)36(3,4)31(37)17-19-39(32,38)7/h9-12,16,28,30-32,34,41H,1,13-15,17-24H2,2-8H3,(H,42,43)(H,44,45)/t28-,30+,31-,32+,34+,37-,38+,39+,40+/m0/s1
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n/an/an/an/a 0.780n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
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n/an/an/an/a 0.940n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S/V362I double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27614
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)
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n/an/a 3n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347150
PNG
(US10202404, Compound A-21)
Show SMILES C[C@@H]1CO[C@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N2C1 |r|
Show InChI InChI=1S/C21H18F2N4O4S/c1-10-6-27-16(31-9-10)8-26-7-13(18(28)19(29)17(26)21(27)30)20-25-24-15(32-20)4-11-2-3-12(22)5-14(11)23/h2-3,5,7,10,16,29H,4,6,8-9H2,1H3/t10-,16-/m0/s1
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n/an/an/an/a 1n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27612
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-b]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3ncccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-4-3-12(8-17-15-2-1-5-25-20(15)27-26-17)18(23)19(16)28-14-7-11(10-24)6-13(22)9-14/h1-7,9H,8H2,(H,25,26,27)
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n/an/a 8n/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27617
PNG
(5-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Br)c1Oc1cc(cc(c1)C#N)C#N
Show InChI InChI=1S/C20H10BrFN6O/c21-16-2-1-13(8-17-15-3-4-25-27-20(15)28-26-17)18(22)19(16)29-14-6-11(9-23)5-12(7-14)10-24/h1-7H,8H2,(H,26,27,28)
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n/an/an/an/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27616
PNG
(3-chloro-5-(6-chloro-2-fluoro-3-{1H-pyrazolo[3,4-c...)
Show SMILES Fc1c(Cc2n[nH]c3nnccc23)ccc(Cl)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C19H10Cl2FN5O/c20-12-5-10(9-23)6-13(8-12)28-18-15(21)2-1-11(17(18)22)7-16-14-3-4-24-26-19(14)27-25-16/h1-6,8H,7H2,(H,25,26,27)
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n/an/an/an/a 1n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347144
PNG
(US10202404, Compound A-15)
Show SMILES C[C@H]1CO[C@@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C20H16F2N4O4S/c1-9-8-30-15-7-25-6-12(17(27)18(28)16(25)20(29)26(9)15)19-24-23-14(31-19)4-10-2-3-11(21)5-13(10)22/h2-3,5-6,9,15,28H,4,7-8H2,1H3/t9-,15+/m0/s1
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n/an/an/an/a 1.10n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347231
PNG
(US10202404, Compound C-3)
Show SMILES COCCN1CN(C)n2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O
Show InChI InChI=1S/C20H19F2N5O4S/c1-25-10-26(5-6-31-2)20(30)16-18(29)17(28)13(9-27(16)25)19-24-23-15(32-19)7-11-3-4-12(21)8-14(11)22/h3-4,8-9,29H,5-7,10H2,1-2H3
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n/an/an/an/a 1.10n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347143
PNG
(US10202404, Compound A-14)
Show SMILES C[C@H]1CO[C@@H]2Cn3cc(-c4ncc(Cc5c(F)cc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C21H16F3N3O4S/c1-9-8-31-16-7-26-6-13(18(28)19(29)17(26)21(30)27(9)16)20-25-5-11(32-20)4-12-14(23)2-10(22)3-15(12)24/h2-3,5-6,9,16,29H,4,7-8H2,1H3/t9-,16+/m0/s1
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n/an/an/an/a 1.20n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347248
PNG
(US10202404, Compound C-23)
Show SMILES CCN1N(C)Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O
Show InChI InChI=1S/C19H17F2N5O3S/c1-3-26-19(29)15-17(28)16(27)12(8-25(15)9-24(26)2)18-23-22-14(30-18)6-10-4-5-11(20)7-13(10)21/h4-5,7-8,28H,3,6,9H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM580990
PNG
((4S,7S,9aS)-N-[(1R,2R)-2-{4-[(1R,2R)-1-[(4S,7S,9aS...)
Show SMILES CN[C@@H](C)C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@H](N2C1=O)C(=O)N[C@@H]1[C@@H](Cc2ccccc12)C(=O)N1CCN(CC1)C(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N2[C@H](CC1(C)C)SCC[C@H](NC(=S)[C@H](C)NC)C2=O |r|
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n/an/an/an/a 1.20n/an/an/an/a


TBA

Assay Description
Jurkat HIV-luciferase clones were maintained in RPMI medium 1640 (Gibco by Life Technologies) containing 10% (vol/vol) fetal bovine serum (SAFC/Sigma...

Citation and Details

BindingDB Entry DOI: 10.7270/Q2FT8QW9
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347247
PNG
(US10202404, Compound C-22)
Show SMILES COCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1C(C)C
Show InChI InChI=1S/C22H23F2N5O4S/c1-12(2)29-22(32)18-20(31)19(30)15(10-27(18)11-28(29)6-7-33-3)21-26-25-17(34-21)8-13-4-5-14(23)9-16(13)24/h4-5,9-10,12,31H,6-8,11H2,1-3H3
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n/an/an/an/a 1.30n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347164
PNG
(US10202404, Compound A-36)
Show SMILES C[C@H]1CCO[C@@H]2Cn3cc(-c4nnc(Cc5c(F)cc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C21H17F3N4O4S/c1-9-2-3-32-16-8-27-7-12(18(29)19(30)17(27)21(31)28(9)16)20-26-25-15(33-20)6-11-13(23)4-10(22)5-14(11)24/h4-5,7,9,16,30H,2-3,6,8H2,1H3/t9-,16+/m0/s1
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n/an/an/an/a 1.40n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347230
PNG
(US10202404, Compound C-2)
Show SMILES CCN1CN(CCOC)C(=O)c2c(O)c(=O)c(cn12)-c1nnc(Cc2ccc(F)cc2F)s1
Show InChI InChI=1S/C21H21F2N5O4S/c1-3-27-11-26(6-7-32-2)21(31)17-19(30)18(29)14(10-28(17)27)20-25-24-16(33-20)8-12-4-5-13(22)9-15(12)23/h4-5,9-10,30H,3,6-8,11H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461445
PNG
(CHEMBL4225004)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCc1ccc(cc1)S(N)(=O)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:36|
Show InChI InChI=1S/C45H62N2O4S/c1-29(2)34-18-24-45(28-47-27-21-30-8-14-33(15-9-30)52(46,50)51)26-25-43(6)36(39(34)45)16-17-38-42(5)22-19-35(31-10-12-32(13-11-31)40(48)49)41(3,4)37(42)20-23-44(38,43)7/h8-15,19,34,36-39,47H,1,16-18,20-28H2,2-7H3,(H,48,49)(H2,46,50,51)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461441
PNG
(CHEMBL4228854)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33|
Show InChI InChI=1S/C45H68N2O2/c1-31(2)34-18-23-45(30-46-26-11-29-47-27-9-8-10-28-47)25-24-43(6)36(39(34)45)16-17-38-42(5)21-19-35(32-12-14-33(15-13-32)40(48)49)41(3,4)37(42)20-22-44(38,43)7/h12-15,19,34,36-39,46H,1,8-11,16-18,20-30H2,2-7H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461435
PNG
(CHEMBL4224769)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCN1CCOCC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:32|
Show InChI InChI=1S/C43H64N2O3/c1-29(2)32-14-19-43(28-44-22-23-45-24-26-48-27-25-45)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(30-8-10-31(11-9-30)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,15,32,34-37,44H,1,12-14,16-28H2,2-7H3,(H,46,47)/t32-,34+,35-,36+,37+,40-,41+,42+,43+/m0/s1
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n/an/an/an/a 1.5n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347246
PNG
(US10202404, Compound C-21)
Show SMILES CCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1CC
Show InChI InChI=1S/C20H19F2N5O3S/c1-3-26-10-25-9-13(17(28)18(29)16(25)20(30)27(26)4-2)19-24-23-15(31-19)7-11-5-6-12(21)8-14(11)22/h5-6,8-9,29H,3-4,7,10H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347251
PNG
(US10202404, Compound C-26)
Show SMILES COCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1C
Show InChI InChI=1S/C20H19F2N5O4S/c1-25-20(30)16-18(29)17(28)13(9-26(16)10-27(25)5-6-31-2)19-24-23-15(32-19)7-11-3-4-12(21)8-14(11)22/h3-4,8-9,29H,5-7,10H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347176
PNG
(US10202404, Compound A-49 | US10202404, Compound A...)
Show SMILES C[C@@H]1CCO[C@H]2Cn3cc(-c4cn(Cc5ccc(F)cc5F)cn4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C22H20F2N4O4/c1-12-4-5-32-18-10-27-8-15(20(29)21(30)19(27)22(31)28(12)18)17-9-26(11-25-17)7-13-2-3-14(23)6-16(13)24/h2-3,6,8-9,11-12,18,30H,4-5,7,10H2,1H3/t12-,18+/m1/s1
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n/an/an/an/a 1.60n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347189
PNG
(US10202404, Compound A-62)
Show SMILES C[C@H]1[C@H]2CCCN2[C@@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C23H21F2N5O3S/c1-11-16-3-2-6-29(16)18-10-28-9-14(20(31)21(32)19(28)23(33)30(11)18)22-27-26-17(34-22)7-12-4-5-13(24)8-15(12)25/h4-5,8-9,11,16,18,32H,2-3,6-7,10H2,1H3/t11-,16+,18-/m0/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347181
PNG
(US10202404, Compound A-54)
Show SMILES Oc1c2C(=O)N3C[C@H]4CCCN4[C@@H]3Cn2cc(-c2nnc(Cc3cccc(Cl)c3F)s2)c1=O |r|
Show InChI InChI=1S/C22H19ClFN5O3S/c23-14-5-1-3-11(17(14)24)7-15-25-26-21(33-15)13-9-27-10-16-28-6-2-4-12(28)8-29(16)22(32)18(27)20(31)19(13)30/h1,3,5,9,12,16,31H,2,4,6-8,10H2/t12-,16+/m1/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347167
PNG
(US10202404, Compound A-39)
Show SMILES Oc1c2C(=O)N3[C@@H](Cn2cc(-c2nnc(Cc4ccc(F)cc4F)s2)c1=O)O[C@@H]1CCC[C@H]31 |r|
Show InChI InChI=1S/C22H18F2N4O4S/c23-11-5-4-10(13(24)7-11)6-16-25-26-21(33-16)12-8-27-9-17-28(14-2-1-3-15(14)32-17)22(31)18(27)20(30)19(12)29/h4-5,7-8,14-15,17,30H,1-3,6,9H2/t14-,15+,17+/m0/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347241
PNG
(US10202404, Compound C-15)
Show SMILES Oc1c2C(=O)N3CCCCN3Cn2cc(-c2nnc(Cc3ccc(F)cc3F)s2)c1=O
Show InChI InChI=1S/C20H17F2N5O3S/c21-12-4-3-11(14(22)8-12)7-15-23-24-19(31-15)13-9-25-10-26-5-1-2-6-27(26)20(30)16(25)18(29)17(13)28/h3-4,8-9,29H,1-2,5-7,10H2
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S/T371A double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347184
PNG
(US10202404, Compound A-57)
Show SMILES C[C@H]1N2[C@H](Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C2=O)OCC11CC1 |r|
Show InChI InChI=1S/C23H20F2N4O4S/c1-11-23(4-5-23)10-33-17-9-28-8-14(19(30)20(31)18(28)22(32)29(11)17)21-27-26-16(34-21)6-12-2-3-13(24)7-15(12)25/h2-3,7-8,11,17,31H,4-6,9-10H2,1H3/t11-,17+/m1/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347182
PNG
(US10202404, Compound A-55)
Show SMILES Oc1c2C(=O)N3C[C@H]4CCCN4[C@@H]3Cn2cc(-c2nnc(Cc3ccc(F)cc3F)s2)c1=O |r|
Show InChI InChI=1S/C22H19F2N5O3S/c23-12-4-3-11(15(24)7-12)6-16-25-26-21(33-16)14-9-27-10-17-28-5-1-2-13(28)8-29(17)22(32)18(27)20(31)19(14)30/h3-4,7,9,13,17,31H,1-2,5-6,8,10H2/t13-,17+/m1/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347245
PNG
(US10202404, Compound C-20)
Show SMILES COCCN1N(C)Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C1=O
Show InChI InChI=1S/C20H19F2N5O4S/c1-25-10-26-9-13(17(28)18(29)16(26)20(30)27(25)5-6-31-2)19-24-23-15(32-19)7-11-3-4-12(21)8-14(11)22/h3-4,8-9,29H,5-7,10H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461416
PNG
(CHEMBL4225279)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCNC(C)=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:29|
Show InChI InChI=1S/C41H60N2O3/c1-26(2)30-15-20-41(25-42-23-24-43-27(3)44)22-21-39(7)32(35(30)41)13-14-34-38(6)18-16-31(28-9-11-29(12-10-28)36(45)46)37(4,5)33(38)17-19-40(34,39)8/h9-12,16,30,32-35,42H,1,13-15,17-25H2,2-8H3,(H,43,44)(H,45,46)/t30-,32+,33-,34+,35+,38-,39+,40+,41+/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347151
PNG
(US10202404, Compound A-22)
Show SMILES C[C@@H]1CO[C@H]2Cn3cc(-c4nnc(Cc5cccc(Cl)c5F)s4)c(=O)c(O)c3C(=O)N2C1 |r|
Show InChI InChI=1S/C21H18ClFN4O4S/c1-10-6-27-15(31-9-10)8-26-7-12(18(28)19(29)17(26)21(27)30)20-25-24-14(32-20)5-11-3-2-4-13(22)16(11)23/h2-4,7,10,15,29H,5-6,8-9H2,1H3/t10-,15-/m0/s1
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n/an/an/an/a 1.70n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347102
PNG
(US10202404, Compound A-6)
Show SMILES C[C@H]1CO[C@@H]2Cn3cc(-c4ncc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C21H17F2N3O4S/c1-10-9-30-16-8-25-7-14(18(27)19(28)17(25)21(29)26(10)16)20-24-6-13(31-20)4-11-2-3-12(22)5-15(11)23/h2-3,5-7,10,16,28H,4,8-9H2,1H3/t10-,16+/m0/s1
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n/an/an/an/a 1.90n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347190
PNG
(US10202404, Compound A-63)
Show SMILES Oc1c2C(=O)N3[C@H](Cn2cc(-c2nnc(Cc4ccc(F)cc4F)s2)c1=O)O[C@H]1CCC[C@@H]31 |r|
Show InChI InChI=1S/C22H18F2N4O4S/c23-11-5-4-10(13(24)7-11)6-16-25-26-21(33-16)12-8-27-9-17-28(14-2-1-3-15(14)32-17)22(31)18(27)20(30)19(12)29/h4-5,7-8,14-15,17,30H,1-3,6,9H2/t14-,15+,17+/m1/s1
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n/an/an/an/a 2n/an/an/an/a



SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347235
PNG
(US10202404, Compound C-7)
Show SMILES CCN1CN(CCCOC)C(=O)c2c(O)c(=O)c(cn12)-c1nnc(Cc2ccc(F)cc2F)s1
Show InChI InChI=1S/C22H23F2N5O4S/c1-3-28-12-27(7-4-8-33-2)22(32)18-20(31)19(30)15(11-29(18)28)21-26-25-17(34-21)9-13-5-6-14(23)10-16(13)24/h5-6,10-11,31H,3-4,7-9,12H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347187
PNG
(US10202404, Compound A-60)
Show SMILES C[C@H]1CN(C2CC2)[C@@H]2Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12 |r|
Show InChI InChI=1S/C23H21F2N5O3S/c1-11-8-29(14-4-5-14)18-10-28-9-15(20(31)21(32)19(28)23(33)30(11)18)22-27-26-17(34-22)6-12-2-3-13(24)7-16(12)25/h2-3,7,9,11,14,18,32H,4-6,8,10H2,1H3/t11-,18-/m0/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461415
PNG
(CHEMBL4224747)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CN(CCCN1CCS(=O)(=O)CC1)C1CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:39|
Show InChI InChI=1S/C47H70N2O4S/c1-32(2)36-17-22-47(31-49(35-13-14-35)26-8-25-48-27-29-54(52,53)30-28-48)24-23-45(6)38(41(36)47)15-16-40-44(5)20-18-37(33-9-11-34(12-10-33)42(50)51)43(3,4)39(44)19-21-46(40,45)7/h9-12,18,35-36,38-41H,1,8,13-17,19-31H2,2-7H3,(H,50,51)/t36-,38+,39-,40+,41+,44-,45+,46+,47+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461418
PNG
(CHEMBL4228598)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:27|
Show InChI InChI=1S/C40H60N2O2/c1-26(2)29-15-20-40(25-42-24-8-23-41)22-21-38(6)31(34(29)40)13-14-33-37(5)18-16-30(27-9-11-28(12-10-27)35(43)44)36(3,4)32(37)17-19-39(33,38)7/h9-12,16,29,31-34,42H,1,8,13-15,17-25,41H2,2-7H3,(H,43,44)/t29-,31+,32-,33+,34+,37-,38+,39+,40+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461421
PNG
(CHEMBL3828596)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCCC1=O)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:33|
Show InChI InChI=1S/C44H64N2O3/c1-29(2)32-17-22-44(28-45-25-9-27-46-26-8-10-37(46)47)24-23-42(6)34(38(32)44)15-16-36-41(5)20-18-33(30-11-13-31(14-12-30)39(48)49)40(3,4)35(41)19-21-43(36,42)7/h11-14,18,32,34-36,38,45H,1,8-10,15-17,19-28H2,2-7H3,(H,48,49)/t32-,34+,35-,36+,38+,41-,42+,43+,44+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461433
PNG
(CHEMBL4225441)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CN(C)CCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:36|
Show InChI InChI=1S/C45H68N2O4S/c1-31(2)34-16-21-45(30-46(8)24-9-25-47-26-28-52(50,51)29-27-47)23-22-43(6)36(39(34)45)14-15-38-42(5)19-17-35(32-10-12-33(13-11-32)40(48)49)41(3,4)37(42)18-20-44(38,43)7/h10-13,17,34,36-39H,1,9,14-16,18-30H2,2-8H3,(H,48,49)/t34-,36+,37-,38+,39+,42-,43+,44+,45+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM50461422
PNG
(CHEMBL3827026)
Show SMILES [H][C@]12[C@@H](CC[C@]1(CNCCCN1CCS(=O)(=O)CC1)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC=C(c4ccc(cc4)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C |r,t:35|
Show InChI InChI=1S/C44H66N2O4S/c1-30(2)33-15-20-44(29-45-23-8-24-46-25-27-51(49,50)28-26-46)22-21-42(6)35(38(33)44)13-14-37-41(5)18-16-34(31-9-11-32(12-10-31)39(47)48)40(3,4)36(41)17-19-43(37,42)7/h9-12,16,33,35-38,45H,1,8,13-15,17-29H2,2-7H3,(H,47,48)/t33-,35+,36-,37+,38+,41-,42+,43+,44+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring ...

Bioorg Med Chem Lett 28: 1550-1557 (2018)


Article DOI: 10.1016/j.bmcl.2018.03.067
BindingDB Entry DOI: 10.7270/Q29G5QFN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [588-1027]


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM27613
PNG
(3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridin-3...)
Show SMILES Fc1c(Cc2n[nH]c3cnccc23)ccc(Br)c1Oc1cc(Cl)cc(c1)C#N
Show InChI InChI=1S/C20H11BrClFN4O/c21-16-2-1-12(7-17-15-3-4-25-10-18(15)27-26-17)19(23)20(16)28-14-6-11(9-24)5-13(22)8-14/h1-6,8,10H,7H2,(H,26,27)
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n/an/a 5n/a 2n/an/a8.030



Roche Palo Alto LLC



Assay Description
IC50s were obtained from the inhibition of the RNA-dependent DNA polymerase activity of the HIV-1 reverse transcriptase enzyme using a primer extensi...

J Med Chem 51: 7449-58 (2008)


Article DOI: 10.1021/jm800527x
BindingDB Entry DOI: 10.7270/Q2TQ5ZV0
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347252
PNG
(US10202404, Compound C-27)
Show SMILES COCCN1Cn2cc(-c3nnc(Cc4ccc(F)cc4F)s3)c(=O)c(O)c2C(=O)N1CCOC
Show InChI InChI=1S/C22H23F2N5O5S/c1-33-7-5-28-12-27-11-15(19(30)20(31)18(27)22(32)29(28)6-8-34-2)21-26-25-17(35-21)9-13-3-4-14(23)10-16(13)24/h3-4,10-11,31H,5-9,12H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347216
PNG
(US10202404, Compound B-9)
Show SMILES Oc1c2C(=O)N3C[C@H]4C[C@H]4[C@H]3Cn2cc(-c2nnc(Cc3ccc(F)cc3F)s2)c1=O |r|
Show InChI InChI=1S/C21H16F2N4O3S/c22-11-2-1-9(14(23)5-11)4-16-24-25-20(31-16)13-7-26-8-15-12-3-10(12)6-27(15)21(30)17(26)19(29)18(13)28/h1-2,5,7,10,12,15,29H,3-4,6,8H2/t10-,12-,15-/m1/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347232
PNG
(US10202404, Compound C-4)
Show SMILES CCN1CN(CCOC)C(=O)c2c(O)c(=O)c(cn12)-c1nnc(Cc2cccc(Cl)c2F)s1
Show InChI InChI=1S/C21H21ClFN5O4S/c1-3-27-11-26(7-8-32-2)21(31)17-19(30)18(29)13(10-28(17)27)20-25-24-15(33-20)9-12-5-4-6-14(22)16(12)23/h4-6,10,30H,3,7-9,11H2,1-2H3
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein


(Human immunodeficiency virus type 1 group M subtyp...)		BDBM347145
PNG
(US10202404, Compound A-16)
Show SMILES C[C@@H]1CCN2[C@H](Cn3cc(-c4nnc(Cc5ccc(F)cc5F)s4)c(=O)c(O)c3C2=O)O1 |r|
Show InChI InChI=1S/C21H18F2N4O4S/c1-10-4-5-27-16(31-10)9-26-8-13(18(28)19(29)17(26)21(27)30)20-25-24-15(32-20)6-11-2-3-12(22)7-14(11)23/h2-3,7-8,10,16,29H,4-6,9H2,1H3/t10-,16+/m1/s1
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SHIONOGI & CO., LTD.

US Patent


Assay Description
Previously, a series of two-fold dilution on test samples were carried out in a 96-well plate (50 μL/well). Two plates were made for measuring a...

US Patent US10202404 (2019)


BindingDB Entry DOI: 10.7270/Q2WQ05WN
More data for this
Ligand-Target Pair
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