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Compile Data Set for Download or QSAR

Found 128 hits with Last Name = 'vasavanonda' and Initial = 's'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50099843
PNG
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)
Show SMILES CC(C)[C@H](N1CCC(O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-32,34,42-43H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,46)/t29-,30-,31-,32?,34-/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50099842
PNG
((S)-N-[(S)-4-[2-(2,6-Dimethyl-phenoxy)-acetylamino...)
Show SMILES CC(C)[C@H](N1CCC(=O)NC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H46N4O6/c1-24(2)34(41-19-18-32(43)40-37(41)46)36(45)38-29(20-27-14-7-5-8-15-27)22-31(42)30(21-28-16-9-6-10-17-28)39-33(44)23-47-35-25(3)12-11-13-26(35)4/h5-17,24,29-31,34,42H,18-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43,46)/t29-,30-,31-,34-/m0/s1
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0.00100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 11: 1351-3 (2001)


BindingDB Entry DOI: 10.7270/Q2HX1BX6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM194
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxy-...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(O)c(OC)c3)C2=O)ccc1O |r|
Show InChI InChI=1S/C34H37N3O6/c1-42-32-18-26(13-15-29(32)38)21-36-28(17-24-9-5-3-6-10-24)31(40)23-35(20-25-11-7-4-8-12-25)37(34(36)41)22-27-14-16-30(39)33(19-27)43-2/h3-16,18-19,28,31,38-40H,17,20-23H2,1-2H3/t28-,31-/m1/s1
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0.00500 -65.6n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50150028
PNG
((5R,6R)-1-Benzoyl-5-benzyl-6-hydroxy-2,4-bis-(4-hy...)
Show SMILES O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1S/C32H31N3O5/c36-27-15-11-24(12-16-27)20-33-29(19-23-7-3-1-4-8-23)30(38)22-34(31(39)26-9-5-2-6-10-26)35(32(33)40)21-25-13-17-28(37)18-14-25/h1-18,29-30,36-38H,19-22H2/t29-,30-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease


Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0150n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of ritonavir towards HIV protease was determined


Bioorg Med Chem Lett 7: 699-704 (1997)


Article DOI: 10.1016/S0960-894X(97)00080-2
BindingDB Entry DOI: 10.7270/Q23N23C1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r|
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM195
PNG
((5R,6R)-1,5-dibenzyl-2-(cyclopropylmethyl)-6-hydro...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(CC3CC3)C2=O)ccc1O |r|
Show InChI InChI=1S/C30H35N3O4/c1-37-29-17-25(14-15-27(29)34)19-32-26(16-22-8-4-2-5-9-22)28(35)21-31(18-23-10-6-3-7-11-23)33(30(32)36)20-24-12-13-24/h2-11,14-15,17,24,26,28,34-35H,12-13,16,18-21H2,1H3/t26-,28-/m1/s1
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0.0620 -59.2n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM192
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease


Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM192
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(4-hydroxyp...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O4/c36-28-15-11-26(12-16-28)21-34-30(19-24-7-3-1-4-8-24)31(38)23-33(20-25-9-5-2-6-10-25)35(32(34)39)22-27-13-17-29(37)18-14-27/h1-18,30-31,36-38H,19-23H2/t30-,31-/m1/s1
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0.0700 -58.9n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM193
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis[(3-methoxyp...)
Show SMILES COc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3cccc(OC)c3)C2=O)c1 |r|
Show InChI InChI=1S/C34H37N3O4/c1-40-30-17-9-15-28(19-30)23-36-32(21-26-11-5-3-6-12-26)33(38)25-35(22-27-13-7-4-8-14-27)37(34(36)39)24-29-16-10-18-31(20-29)41-2/h3-20,32-33,38H,21-25H2,1-2H3/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM189
PNG
((5R,6R)-1,5-dibenzyl-6-hydroxy-2,4-bis({[4-(hydrox...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C34H37N3O4/c38-24-30-15-11-28(12-16-30)21-36-32(19-26-7-3-1-4-8-26)33(40)23-35(20-27-9-5-2-6-10-27)37(34(36)41)22-29-13-17-31(25-39)18-14-29/h1-18,32-33,38-40H,19-25H2/t32-,33-/m1/s1
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0.220 -56.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM190
PNG
((5R,6R)-2,4-Bis[4-(hydroxymethyl)benzyl]-1-(3-fura...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(Cc3ccoc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r|
Show InChI InChI=1S/C32H35N3O5/c36-21-27-10-6-25(7-11-27)18-34-30(16-24-4-2-1-3-5-24)31(38)20-33(17-29-14-15-40-23-29)35(32(34)39)19-26-8-12-28(22-37)13-9-26/h1-15,23,30-31,36-38H,16-22H2/t30-,31-/m1/s1
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0.490 -54.0n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50150033
PNG
((5R,6R)-1-Benzenesulfonyl-5-benzyl-6-hydroxy-2,4-b...)
Show SMILES O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C31H31N3O6S/c35-26-15-11-24(12-16-26)20-32-29(19-23-7-3-1-4-8-23)30(37)22-34(41(39,40)28-9-5-2-6-10-28)33(31(32)38)21-25-13-17-27(36)18-14-25/h1-18,29-30,35-37H,19-22H2/t29-,30-/m1/s1
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1.37n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease


Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM191
PNG
((5R,6R)-1,2,4,5-tetrabenzyl-6-hydroxy-1,2,4-triaze...)
Show SMILES O[C@@H]1CN(Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 |r|
Show InChI InChI=1S/C32H33N3O2/c36-31-25-33(22-27-15-7-2-8-16-27)35(24-29-19-11-4-12-20-29)32(37)34(23-28-17-9-3-10-18-28)30(31)21-26-13-5-1-6-14-26/h1-20,30-31,36H,21-25H2/t30-,31-/m1/s1
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2 -50.5n/an/an/an/an/a4.730



Abbott Laboratories



Assay Description
HIV-1 protease activity was measured by a continuous fluorometric assay using the internally quenched fluorogenic substrate DABCYL-GABA-Ser-Gln-Tyr-P...


J Med Chem 39: 392-7 (1996)


Article DOI: 10.1021/jm9507183
BindingDB Entry DOI: 10.7270/Q2V40SC6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50014144
PNG
(CHEMBL83462 | {(S)-1-[(1S,2R,3R,4S)-1-Benzyl-4-((R...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38+,39+,40+/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant HIV-1 Protease


J Med Chem 33: 2687-9 (1990)


BindingDB Entry DOI: 10.7270/Q2W37V89
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50014145
PNG
(CHEMBL314298 | {1-[1-Benzyl-4-(2-benzyloxycarbonyl...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38+,39+,40-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant HIV-1 protease.


J Med Chem 33: 2687-9 (1990)


BindingDB Entry DOI: 10.7270/Q2W37V89
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50014149
PNG
(CHEMBL314758 | {1-[1-Benzyl-4-(2-benzyloxycarbonyl...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38+,39-,40-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant HIV-1 protease.


J Med Chem 33: 2687-9 (1990)


BindingDB Entry DOI: 10.7270/Q2W37V89
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046401
PNG
(CHEMBL432806 | N-{1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1nccs1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1nccs1)C(C)C
Show InChI InChI=1S/C40H54N8O6S2/c1-25(2)33(45-39(53)47(5)23-31-41-17-19-55-31)37(51)43-29(21-27-13-9-7-10-14-27)35(49)36(50)30(22-28-15-11-8-12-16-28)44-38(52)34(26(3)4)46-40(54)48(6)24-32-42-18-20-56-32/h7-20,25-26,29-30,33-36,49-50H,21-24H2,1-6H3,(H,43,51)(H,44,52)(H,45,53)(H,46,54)/t29-,30-,33-,34+,35+,36-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50063071
PNG
(((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{3-[3-(2-isopropy...)
Show SMILES CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-39-28(22-47-33)20-41(3)34(44)37-15-14-32(43)38-27(16-25-10-6-4-7-11-25)18-31(42)30(17-26-12-8-5-9-13-26)40-35(45)46-21-29-19-36-23-48-29/h4-13,19,22-24,27,30-31,42H,14-18,20-21H2,1-3H3,(H,37,44)(H,38,43)(H,40,45)/t27-,30-,31-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046439
PNG
(2N-[1-[1-benzyl-2-hydroxy-3-[1-(1H-2-indolylcarbox...)
Show SMILES CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C
Show InChI InChI=1S/C45H50N6O5/c1-27(2)39(50-42(53)37-25-31-19-11-13-21-33(31)46-37)44(55)48-35(23-29-15-7-5-8-16-29)41(52)36(24-30-17-9-6-10-18-30)49-45(56)40(28(3)4)51-43(54)38-26-32-20-12-14-22-34(32)47-38/h5-22,25-28,35-36,39-41,46-47,52H,23-24H2,1-4H3,(H,48,55)(H,49,56)(H,50,53)(H,51,54)/t35-,36-,39-,40+,41?/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50062997
PNG
(((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{2-[3-(2-isopropy...)
Show SMILES CCCN(Cc1csc(n1)C(C)C)C(=O)NCC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C36H46N6O5S2/c1-4-15-42(21-29-23-48-34(40-29)25(2)3)35(45)38-20-33(44)39-28(16-26-11-7-5-8-12-26)18-32(43)31(17-27-13-9-6-10-14-27)41-36(46)47-22-30-19-37-24-49-30/h5-14,19,23-25,28,31-32,43H,4,15-18,20-22H2,1-3H3,(H,38,45)(H,39,44)(H,41,46)/t28-,31-,32-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50174973
PNG
((5R,6R)-2,4-bis(4-hydroxy-3-methoxybenzyl)-5-benzy...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(N(Cc3ccc(O)c(OC)c3)C2=O)C(=O)CCc2ccncc2)ccc1O
Show InChI InChI=1S/C35H38N4O7/c1-45-32-19-26(8-11-29(32)40)21-37-28(18-25-6-4-3-5-7-25)31(42)23-38(34(43)13-10-24-14-16-36-17-15-24)39(35(37)44)22-27-9-12-30(41)33(20-27)46-2/h3-9,11-12,14-17,19-20,28,31,40-42H,10,13,18,21-23H2,1-2H3/t28-,31-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease


Bioorg Med Chem Lett 15: 5499-503 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.093
BindingDB Entry DOI: 10.7270/Q2ZP45PR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50062946
PNG
(((1S,3S,4S)-1-Benzyl-3-hydroxy-4-{3-[3-(2-isopropy...)
Show SMILES CC(C)c1nc(CN(C)C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)cs1
Show InChI InChI=1S/C35H44N6O5S2/c1-24(2)33-38-28(22-47-33)20-41(3)34(44)37-15-14-32(43)40-30(17-26-12-8-5-9-13-26)31(42)18-27(16-25-10-6-4-7-11-25)39-35(45)46-21-29-19-36-23-48-29/h4-13,19,22-24,27,30-31,42H,14-18,20-21H2,1-3H3,(H,37,44)(H,39,45)(H,40,43)/t27-,30-,31-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285916
PNG
(CHEMBL90751 | [(1S,2S,4S)-1-Benzyl-4-(2-chloro-4-h...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C33H33ClN2O5/c34-29-21-27(37)16-17-28(29)32(39)35-26(18-23-10-4-1-5-11-23)20-31(38)30(19-24-12-6-2-7-13-24)36-33(40)41-22-25-14-8-3-9-15-25/h1-17,21,26,30-31,37-38H,18-20,22H2,(H,35,39)(H,36,40)/t26-,30-,31-/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285903
PNG
(CHEMBL93589 | [(1S,3S,4S)-1-Benzyl-4-(2-chloro-4-h...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1Cl)Cc1ccccc1
Show InChI InChI=1S/C30H35ClN2O5/c1-30(2,3)38-29(37)32-22(16-20-10-6-4-7-11-20)18-27(35)26(17-21-12-8-5-9-13-21)33-28(36)24-15-14-23(34)19-25(24)31/h4-15,19,22,26-27,34-35H,16-18H2,1-3H3,(H,32,37)(H,33,36)/t22-,26-,27-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046435
PNG
(1N-[1-[1-benzyl-2,3-dihydroxy-4-[2-methyl-1-(4-phe...)
Show SMILES CC(C)[C@H](NC(=O)N1CCN(CC1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N1CCN(CC1)c1ccccc1)C(C)C
Show InChI InChI=1S/C50H66N8O6/c1-35(2)43(53-49(63)57-29-25-55(26-30-57)39-21-13-7-14-22-39)47(61)51-41(33-37-17-9-5-10-18-37)45(59)46(60)42(34-38-19-11-6-12-20-38)52-48(62)44(36(3)4)54-50(64)58-31-27-56(28-32-58)40-23-15-8-16-24-40/h5-24,35-36,41-46,59-60H,25-34H2,1-4H3,(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t41-,42-,43-,44+,45+,46-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046422
PNG
(CHEMBL324916 | N-{1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)[C@H](NC(=O)CCc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CCc1cccnc1)C(C)C
Show InChI InChI=1S/C44H56N6O6/c1-29(2)39(49-37(51)21-19-33-17-11-23-45-27-33)43(55)47-35(25-31-13-7-5-8-14-31)41(53)42(54)36(26-32-15-9-6-10-16-32)48-44(56)40(30(3)4)50-38(52)22-20-34-18-12-24-46-28-34/h5-18,23-24,27-30,35-36,39-42,53-54H,19-22,25-26H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t35-,36-,39-,40+,41+,42-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50062994
PNG
(((1S,3S,4S)-1-Benzyl-3-hydroxy-4-{2-[3-(2-isopropy...)
Show SMILES CC(C)C(NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cnc(s1)C(C)C
Show InChI InChI=1S/C40H54N6O5S2/c1-25(2)35(45-39(49)46(7)22-31-24-52-38(42-31)27(5)6)36(48)44-33(19-29-16-12-9-13-17-29)34(47)20-30(18-28-14-10-8-11-15-28)43-40(50)51-23-32-21-41-37(53-32)26(3)4/h8-17,21,24-27,30,33-35,47H,18-20,22-23H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)/t30-,33-,34-,35?/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046385
PNG
(CHEMBL331363 | N-{1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1cccnc1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-19-13-21-45-25-33)41(55)47-35(23-31-15-9-7-10-16-31)39(53)40(54)36(24-32-17-11-8-12-18-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-20-14-22-46-26-34/h7-22,25-26,29-30,35-40,53-54H,23-24,27-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38+,39+,40-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50062954
PNG
(((1S,2S,4S)-1-Benzyl-2-hydroxy-4-{2-[3-isobutyl-3-...)
Show SMILES CC(C)CN(Cc1csc(n1)C(C)C)C(=O)NCC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-25(2)20-43(21-30-23-49-35(41-30)26(3)4)36(46)39-19-34(45)40-29(15-27-11-7-5-8-12-27)17-33(44)32(16-28-13-9-6-10-14-28)42-37(47)48-22-31-18-38-24-50-31/h5-14,18,23-26,29,32-33,44H,15-17,19-22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t29-,32-,33-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046392
PNG
(2N-[1-[1-benzyl-2-hydroxy-3-[2-methyl-1-(2-quinoly...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c1ccc2ccccc2n1)C(C)C
Show InChI InChI=1S/C47H50N6O5/c1-29(2)41(52-44(55)37-25-23-33-19-11-13-21-35(33)48-37)46(57)50-39(27-31-15-7-5-8-16-31)43(54)40(28-32-17-9-6-10-18-32)51-47(58)42(30(3)4)53-45(56)38-26-24-34-20-12-14-22-36(34)49-38/h5-26,29-30,39-43,54H,27-28H2,1-4H3,(H,50,57)(H,51,58)(H,52,55)(H,53,56)/t39-,40-,41-,42+,43?/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046428
PNG
(CHEMBL112930 | N-{1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)[C@H](NS(=O)(=O)CCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NS(=O)(=O)CCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H56N6O8S2/c1-29(2)37(47-57(53,54)25-21-33-19-11-13-23-43-33)41(51)45-35(27-31-15-7-5-8-16-31)39(49)40(50)36(28-32-17-9-6-10-18-32)46-42(52)38(30(3)4)48-58(55,56)26-22-34-20-12-14-24-44-34/h5-20,23-24,29-30,35-40,47-50H,21-22,25-28H2,1-4H3,(H,45,51)(H,46,52)/t35-,36-,37-,38+,39-,40+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285910
PNG
(CHEMBL93718 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(3-...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H38N2O5/c1-21-25(16-11-17-27(21)34)29(36)33-26(19-23-14-9-6-10-15-23)28(35)20-24(18-22-12-7-5-8-13-22)32-30(37)38-31(2,3)4/h5-17,24,26,28,34-35H,18-20H2,1-4H3,(H,32,37)(H,33,36)/t24-,26-,28-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046384
PNG
(CHEMBL113575 | N-{1-Benzyl-2,3-dihydroxy-4-[3-meth...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)N(C)Cc1ccccn1)C(C)C
Show InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t35-,36-,37-,38+,39+,40-/m0/s1
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n/an/a 1.66n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046408
PNG
((1-{1-Benzyl-2,3-dihydroxy-4-[3-methyl-2-(pyridin-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccncc1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-15-19-43-20-16-31)39(51)45-33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)46-40(52)36(28(3)4)48-42(54)56-26-32-17-21-44-22-18-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35-,36+,37+,38-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50062969
PNG
(CHEMBL346943 | {(1S,3S,4S)-1-Benzyl-3-hydroxy-4-[2...)
Show SMILES CC(C)C(NC(=O)OCc1nc(cs1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C36H45N5O6S2/c1-23(2)30-21-48-32(39-30)20-47-36(45)41-33(24(3)4)34(43)40-29(16-26-13-9-6-10-14-26)31(42)17-27(15-25-11-7-5-8-12-25)38-35(44)46-19-28-18-37-22-49-28/h5-14,18,21-24,27,29,31,33,42H,15-17,19-20H2,1-4H3,(H,38,44)(H,40,43)(H,41,45)/t27-,29-,31-,33?/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50062941
PNG
(((1S,3S,4S)-1-Benzyl-4-{2-[3-cyclopropyl-3-(2-isop...)
Show SMILES CC(C)C(NC(=O)N(Cc1csc(n1)C(C)C)C1CC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C39H50N6O5S2/c1-25(2)35(44-38(48)45(31-15-16-31)21-30-23-51-37(41-30)26(3)4)36(47)43-33(18-28-13-9-6-10-14-28)34(46)19-29(17-27-11-7-5-8-12-27)42-39(49)50-22-32-20-40-24-52-32/h5-14,20,23-26,29,31,33-35,46H,15-19,21-22H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t29-,33-,34-,35?/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50174993
PNG
((5R,6R)-2,4-bis(4-hydroxy-3-methoxybenzyl)-5-benzy...)
Show SMILES COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(N(Cc3ccc(O)c(OC)c3)C2=O)C(=O)CCCCN2CCOCC2)ccc1O
Show InChI InChI=1S/C36H46N4O8/c1-46-33-21-27(11-13-30(33)41)23-38-29(20-26-8-4-3-5-9-26)32(43)25-39(35(44)10-6-7-15-37-16-18-48-19-17-37)40(36(38)45)24-28-12-14-31(42)34(22-28)47-2/h3-5,8-9,11-14,21-22,29,32,41-43H,6-7,10,15-20,23-25H2,1-2H3/t29-,32-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV1 protease


Bioorg Med Chem Lett 15: 5499-503 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.093
BindingDB Entry DOI: 10.7270/Q2ZP45PR
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046412
PNG
(CHEMBL113626 | N-{1-Benzyl-2-hydroxy-3-[3-methyl-2...)
Show SMILES CC(C)[C@H](NC(=O)\C=C\c1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)\C=C\c1cccnc1)C(C)C
Show InChI InChI=1S/C43H50N6O5/c1-29(2)39(48-37(50)21-19-33-17-11-23-44-27-33)42(53)46-35(25-31-13-7-5-8-14-31)41(52)36(26-32-15-9-6-10-16-32)47-43(54)40(30(3)4)49-38(51)22-20-34-18-12-24-45-28-34/h5-24,27-30,35-36,39-41,52H,25-26H2,1-4H3,(H,46,53)(H,47,54)(H,48,50)(H,49,51)/b21-19+,22-20+/t35-,36-,39-,40+,41?/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50062939
PNG
(CHEMBL347824 | [(1S,2S,4S)-1-Benzyl-4-(2-{3-ethyl-...)
Show SMILES CCN(CCc1csc(n1)C(C)C)C(=O)NC(C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-5-43(17-16-29-23-49-35(41-29)25(2)3)36(46)39-26(4)34(45)40-30(18-27-12-8-6-9-13-27)20-33(44)32(19-28-14-10-7-11-15-28)42-37(47)48-22-31-21-38-24-50-31/h6-15,21,23-26,30,32-33,44H,5,16-20,22H2,1-4H3,(H,39,46)(H,40,45)(H,42,47)/t26?,30-,32-,33-/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Abbott Laboratory

Curated by ChEMBL


Assay Description
Inhibitory concentration against purified recombinant HIV-1 protease using fluorogenic substrate


J Med Chem 41: 602-17 (1998)


Article DOI: 10.1021/jm970636+
BindingDB Entry DOI: 10.7270/Q2N58KGK
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046390
PNG
((1-{1-Benzyl-2,3-dihydroxy-4-[3-methyl-2-(pyridin-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccncc1)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-27(2)35(47-41(53)55-25-31-15-19-43-20-16-31)39(51)45-33(23-29-11-7-5-8-12-29)37(49)38(50)34(24-30-13-9-6-10-14-30)46-40(52)36(28(3)4)48-42(54)56-26-32-17-21-44-22-18-32/h5-22,27-28,33-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-,35-,36+,37-,38+/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285911
PNG
(CHEMBL90090 | [(1S,3S,4S)-4-(3-Amino-2-methyl-benz...)
Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H39N3O4/c1-21-25(16-11-17-26(21)32)29(36)34-27(19-23-14-9-6-10-15-23)28(35)20-24(18-22-12-7-5-8-13-22)33-30(37)38-31(2,3)4/h5-17,24,27-28,35H,18-20,32H2,1-4H3,(H,33,37)(H,34,36)/t24-,27-,28-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50014147
PNG
(A-74704 | CHEMBL430891 | {(S)-1-[(1S,3S)-1-Benzyl-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38+,39+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50046378
PNG
(CHEMBL109371 | {1-[1-Benzyl-3-(2-benzyloxycarbonyl...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccn1)C(C)C
Show InChI InChI=1S/C42H51N5O7/c1-28(2)36(46-41(51)53-26-32-20-12-7-13-21-32)39(49)44-34(24-30-16-8-5-9-17-30)38(48)35(25-31-18-10-6-11-19-31)45-40(50)37(29(3)4)47-42(52)54-27-33-22-14-15-23-43-33/h5-23,28-29,34-38,48H,24-27H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36+,37-,38-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified recombinant HIV-1 protease in a fluorogenic assay


J Med Chem 36: 320-30 (1993)


BindingDB Entry DOI: 10.7270/Q25B01J6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50014147
PNG
(A-74704 | CHEMBL430891 | {(S)-1-[(1S,3S)-1-Benzyl-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C43H52N4O7/c1-29(2)37(46-42(51)53-27-33-21-13-7-14-22-33)40(49)44-35(25-31-17-9-5-10-18-31)39(48)36(26-32-19-11-6-12-20-32)45-41(50)38(30(3)4)47-43(52)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-39,48H,25-28H2,1-4H3,(H,44,49)(H,45,50)(H,46,51)(H,47,52)/t35-,36-,37-,38+,39+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant HIV-1 Protease


J Med Chem 33: 2687-9 (1990)


BindingDB Entry DOI: 10.7270/Q2W37V89
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285913
PNG
(CHEMBL327611 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(4...)
Show SMILES COc1cc(ccc1O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H38N2O6/c1-31(2,3)39-30(37)32-24(17-21-11-7-5-8-12-21)20-27(35)25(18-22-13-9-6-10-14-22)33-29(36)23-15-16-26(34)28(19-23)38-4/h5-16,19,24-25,27,34-35H,17-18,20H2,1-4H3,(H,32,37)(H,33,36)/t24-,25-,27-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285890
PNG
(CHEMBL93566 | [(1S,3S,4S)-4-(5-Amino-2-chloro-benz...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(N)ccc1Cl)Cc1ccccc1
Show InChI InChI=1S/C30H36ClN3O4/c1-30(2,3)38-29(37)33-23(16-20-10-6-4-7-11-20)19-27(35)26(17-21-12-8-5-9-13-21)34-28(36)24-18-22(32)14-15-25(24)31/h4-15,18,23,26-27,35H,16-17,19,32H2,1-3H3,(H,33,37)(H,34,36)/t23-,26-,27-/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285905
PNG
(CHEMBL93540 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(4-...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1)Cc1ccccc1
Show InChI InChI=1S/C30H36N2O5/c1-30(2,3)37-29(36)31-24(18-21-10-6-4-7-11-21)20-27(34)26(19-22-12-8-5-9-13-22)32-28(35)23-14-16-25(33)17-15-23/h4-17,24,26-27,33-34H,18-20H2,1-3H3,(H,31,36)(H,32,35)/t24-,26-,27-/m0/s1
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Article
n/an/a 3.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50285897
PNG
(CHEMBL273562 | [(1S,3S,4S)-1-Benzyl-3-hydroxy-4-(3...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)Cc1ccccc1
Show InChI InChI=1S/C30H36N2O5/c1-30(2,3)37-29(36)31-24(17-21-11-6-4-7-12-21)20-27(34)26(18-22-13-8-5-9-14-22)32-28(35)23-15-10-16-25(33)19-23/h4-16,19,24,26-27,33-34H,17-18,20H2,1-3H3,(H,31,36)(H,32,35)/t24-,26-,27-/m0/s1
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Article
n/an/a 3.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV protease


Bioorg Med Chem Lett 5: 2725-2728 (1995)


Article DOI: 10.1016/0960-894X(95)00462-3
BindingDB Entry DOI: 10.7270/Q26973JN
More data for this
Ligand-Target Pair
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