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Compile Data Set for Download or QSAR

Found 92 hits with Last Name = 'hattori' and Initial = 'si'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469417
PNG
(CHEMBL4293023)
Show SMILES [H][C@]12C[C@H](C[C@@]1([H])OC(=O)N2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23+,24+,25-,26-/m1/s1
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 0.00120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520752
PNG
(CHEMBL4474261)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](CCS2(=O)=O)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1
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 0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469413
PNG
(CHEMBL4286231)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC=C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H41N3O8S/c1-5-15-34-27-17-24(18-29(27)42-31(34)37)41-30(36)32-26(16-22-9-7-6-8-10-22)28(35)20-33(19-21(2)3)43(38,39)25-13-11-23(40-4)12-14-25/h5-14,21,24,26-29,35H,1,15-20H2,2-4H3,(H,32,36)/t24-,26+,27+,28-,29-/m1/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469407
PNG
(CHEMBL4286714)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(COC)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H41N3O9S/c1-20(2)17-32(43(37,38)24-12-10-22(40-4)11-13-24)18-27(34)25(14-21-8-6-5-7-9-21)31-29(35)41-23-15-26-28(16-23)42-30(36)33(26)19-39-3/h5-13,20,23,25-28,34H,14-19H2,1-4H3,(H,31,35)/t23-,25+,26+,27-,28-/m1/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM8125
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561628
PNG
(CHEMBL4800615)
Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9|
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 0.0220n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469410
PNG
(CHEMBL4277886)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c1-19(2)17-32(41(36,37)23-12-10-21(38-4)11-13-23)18-26(33)24(14-20-8-6-5-7-9-20)30-28(34)39-22-15-25-27(16-22)40-29(35)31(25)3/h5-13,19,22,24-27,33H,14-18H2,1-4H3,(H,30,34)/t22-,24+,25+,26-,27-/m1/s1
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 0.0300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561630
PNG
(CHEMBL4743665)
Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:7:6:48.49.1:46,2:1:6.4:46,THB:3:4:48.49.1:46|
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 0.0300n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561627
PNG
(CHEMBL4744116)
Show SMILES [H][C@@]12CO[C@]3([H])OCC(CC13)[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:2:1:7.6.4:9,THB:12:11:7.6.4:9,3:4:11.1:9|
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 0.0320n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469405
PNG
(CHEMBL4292006)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC(C)=C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H43N3O8S/c1-21(2)18-34(44(39,40)26-13-11-24(41-5)12-14-26)20-29(36)27(15-23-9-7-6-8-10-23)33-31(37)42-25-16-28-30(17-25)43-32(38)35(28)19-22(3)4/h6-14,21,25,27-30,36H,3,15-20H2,1-2,4-5H3,(H,33,37)/t25-,27+,28+,29-,30-/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520751
PNG
(CHEMBL4473891)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@H](N)c2c1 |r|
Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29-,30-,31+/m0/s1
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 0.0600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561629
PNG
(CHEMBL4740468)
Show SMILES [H][C@]12OC[C@@]3([H])[C@@H](CC(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)C(CC13)CO2 |r,TLB:2:1:6.4:44,7:6:46.47.1:44,THB:3:4:46.47.1:44|
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 0.0660n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469412
PNG
(CHEMBL4277970)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)27-16-14-25(44-3)15-17-27)22-31(39)28(18-24-10-6-5-7-11-24)36-34(40)46-26-19-30-33(20-26)47-35(41)38(30)29-12-8-9-13-32(29)45-4/h5-17,23,26,28,30-31,33,39H,18-22H2,1-4H3,(H,36,40)/t26-,28+,30+,31-,33-/m1/s1
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 0.0800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520749
PNG
(CHEMBL4459250)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@@H](CCS2(=O)=O)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C36H47N3O9S2/c1-24(2)22-39(50(45,46)28-15-13-27(47-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-49(33,43)44)38-35(42)48-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31+,32-/m1/s1
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 0.100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520742
PNG
(CHEMBL4526105)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@H](NC(=O)OC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32-,33-,34+/m0/s1
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 0.140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469418
PNG
(CHEMBL4283819)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CCC)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H43N3O8S/c1-5-15-34-27-17-24(18-29(27)42-31(34)37)41-30(36)32-26(16-22-9-7-6-8-10-22)28(35)20-33(19-21(2)3)43(38,39)25-13-11-23(40-4)12-14-25/h6-14,21,24,26-29,35H,5,15-20H2,1-4H3,(H,32,36)/t24-,26+,27+,28-,29-/m1/s1
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 0.140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469406
PNG
(CHEMBL4277539)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(CC(C)C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C32H45N3O8S/c1-21(2)18-34(44(39,40)26-13-11-24(41-5)12-14-26)20-29(36)27(15-23-9-7-6-8-10-23)33-31(37)42-25-16-28-30(17-25)43-32(38)35(28)19-22(3)4/h6-14,21-22,25,27-30,36H,15-20H2,1-5H3,(H,33,37)/t25-,27+,28+,29-,30-/m1/s1
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 0.160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469409
PNG
(CHEMBL4278306)
Show SMILES [H][C@]12C[C@H](C[C@@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c1-19(2)17-32(41(36,37)23-12-10-21(38-4)11-13-23)18-26(33)24(14-20-8-6-5-7-9-20)30-28(34)39-22-15-25-27(16-22)40-29(35)31(25)3/h5-13,19,22,24-27,33H,14-18H2,1-4H3,(H,30,34)/t22-,24-,25+,26+,27-/m0/s1
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 0.160n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469408
PNG
(CHEMBL4278989)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C)C(=O)O2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C32H41N5O7S2/c1-19(2)17-37(46(41,42)23-11-12-24-29(16-23)45-30(34-24)33-21-9-10-21)18-27(38)25(13-20-7-5-4-6-8-20)35-31(39)43-22-14-26-28(15-22)44-32(40)36(26)3/h4-8,11-12,16,19,21-22,25-28,38H,9-10,13-15,17-18H2,1-3H3,(H,33,34)(H,35,39)/t22-,25+,26+,27-,28-/m1/s1
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 0.190n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561623
PNG
(CHEMBL256107 | GRL-0026A)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
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 0.280n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520745
PNG
(CHEMBL4444395)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@H](O)CC[C@H](NC(=O)OC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32-,33+,34+/m0/s1
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 0.300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469416
PNG
(CHEMBL4286215)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C34H41N3O8S/c1-23(2)21-36(46(41,42)28-16-14-26(43-3)15-17-28)22-31(38)29(18-24-10-6-4-7-11-24)35-33(39)44-27-19-30-32(20-27)45-34(40)37(30)25-12-8-5-9-13-25/h4-17,23,27,29-32,38H,18-22H2,1-3H3,(H,35,39)/t27-,29+,30+,31-,32-/m1/s1
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 0.330n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520747
PNG
(CHEMBL4532723)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2SCC[C@H](NC(=O)OC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31-,32+/m0/s1
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 0.380n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522184
PNG
(CHEMBL4444017)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N(C)[C@@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C30H39N3O7S/c1-20(2)17-33(41(37,38)24-12-10-23(39-4)11-13-24)18-26(34)25(16-21-8-6-5-7-9-21)31-27-28(30(36)29(27)35)32(3)22-14-15-40-19-22/h5-13,20,22,25-26,31,34H,14-19H2,1-4H3/t22-,25+,26-/m1/s1
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 0.510n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469411
PNG
(CHEMBL4279922)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccc(OC)cc1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)29-16-14-27(45-4)15-17-29)22-32(39)30(18-24-8-6-5-7-9-24)36-34(40)46-28-19-31-33(20-28)47-35(41)38(31)25-10-12-26(44-3)13-11-25/h5-17,23,28,30-33,39H,18-22H2,1-4H3,(H,36,40)/t28-,30+,31+,32-,33-/m1/s1
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 0.630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520750
PNG
(CHEMBL4452621)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@@H](N)c2c1 |r|
Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29+,30+,31-/m1/s1
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 1.10n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469414
PNG
(CHEMBL4288541)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])OC(=O)N2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c1-18(2)16-31(40(35,36)22-11-9-20(37-3)10-12-22)17-25(32)23(13-19-7-5-4-6-8-19)29-27(33)38-21-14-24-26(15-21)39-28(34)30-24/h4-12,18,21,23-26,32H,13-17H2,1-3H3,(H,29,33)(H,30,34)/t21-,23-,24+,25+,26-/m0/s1
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 1.30n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561626
PNG
(CHEMBL4763723)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@]([H])(CO2)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
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 1.5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520743
PNG
(CHEMBL4444545)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@@H](O)CC[C@@H](NC(=O)OC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C37H49N3O8S/c1-24(2)22-40(49(45,46)28-15-13-27(47-6)14-16-28)23-34(42)32(20-25-10-8-7-9-11-25)38-35(43)26-12-17-29-30(21-26)31(18-19-33(29)41)39-36(44)48-37(3,4)5/h7-17,21,24,31-34,41-42H,18-20,22-23H2,1-6H3,(H,38,43)(H,39,44)/t31-,32+,33+,34-/m1/s1
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 1.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522181
PNG
(CHEMBL4456725)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2N(C)c1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C32H41N3O8S/c1-20(2)17-35(44(39,40)23-12-10-22(41-4)11-13-23)18-27(36)25(16-21-8-6-5-7-9-21)33-28-29(31(38)30(28)37)34(3)26-19-43-32-24(26)14-15-42-32/h5-13,20,24-27,32-33,36H,14-19H2,1-4H3/t24-,25-,26-,27+,32+/m0/s1
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 4.5n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522183
PNG
(CHEMBL4467544)
Show SMILES [H][C@]12CCO[C@@]1([H])OC[C@H]2Nc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C31H39N3O8S/c1-19(2)16-34(43(38,39)22-11-9-21(40-3)10-12-22)17-26(35)24(15-20-7-5-4-6-8-20)32-27-28(30(37)29(27)36)33-25-18-42-31-23(25)13-14-41-31/h4-12,19,23-26,31-33,35H,13-18H2,1-3H3/t23-,24+,25-,26-,31+/m1/s1
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 5.60n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520746
PNG
(CHEMBL4569180)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@@H](N)CCS2(=O)=O |r|
Show InChI InChI=1S/C31H39N3O7S2/c1-21(2)19-34(43(39,40)25-12-10-24(41-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-42(30,37)38/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28-,29+/m0/s1
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 16n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520744
PNG
(CHEMBL4444772)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[C@H](O)CC[C@H](N)c2c1 |r|
Show InChI InChI=1S/C32H41N3O6S/c1-21(2)19-35(42(39,40)25-12-10-24(41-3)11-13-25)20-31(37)29(17-22-7-5-4-6-8-22)34-32(38)23-9-14-26-27(18-23)28(33)15-16-30(26)36/h4-14,18,21,28-31,36-37H,15-17,19-20,33H2,1-3H3,(H,34,38)/t28-,29-,30+,31+/m0/s1
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 17n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561624
PNG
(CHEMBL4764958)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@@H](CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CO2 |r|
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 17n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496891
PNG
(GRL-2420)
Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)c1nc2ccccc2s1
Show InChI InChI=1S/C30H35N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,26,32,36H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-,26-/m0/s1
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 18n/an/an/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...

J Med Chem 64: 14702-14714 (2021)


Article DOI: 10.1021/acs.jmedchem.1c01214
BindingDB Entry DOI: 10.7270/Q2CC13T6
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520748
PNG
(CHEMBL4588251)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)[C@H](N)CCS2(=O)=O |r|
Show InChI InChI=1S/C31H39N3O7S2/c1-21(2)19-34(43(39,40)25-12-10-24(41-3)11-13-25)20-29(35)28(17-22-7-5-4-6-8-22)33-31(36)23-9-14-30-26(18-23)27(32)15-16-42(30,37)38/h4-14,18,21,27-29,35H,15-17,19-20,32H2,1-3H3,(H,33,36)/t27-,28+,29-/m1/s1
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 18n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50520741
PNG
(CHEMBL4561948)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc2SCC[C@@H](NC(=O)OC(C)(C)C)c2c1 |r|
Show InChI InChI=1S/C36H47N3O7S2/c1-24(2)22-39(48(43,44)28-15-13-27(45-6)14-16-28)23-32(40)31(20-25-10-8-7-9-11-25)37-34(41)26-12-17-33-29(21-26)30(18-19-47-33)38-35(42)46-36(3,4)5/h7-17,21,24,30-32,40H,18-20,22-23H2,1-6H3,(H,37,41)(H,38,42)/t30-,31+,32-/m1/s1
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 27n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay

Eur J Med Chem 160: 171-182 (2018)


Article DOI: 10.1016/j.ejmech.2018.09.046
BindingDB Entry DOI: 10.7270/Q2320098
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522186
PNG
(CHEMBL4445644)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(O[C@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H36N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-25(32)24(15-20-7-5-4-6-8-20)30-26-27(33)28(34)29(26)39-22-13-14-38-18-22/h4-12,19,22,24-25,30,32H,13-18H2,1-3H3/t22-,24-,25+/m0/s1
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 31n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522189
PNG
(CHEMBL4469790)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2Nc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C31H39N3O8S/c1-19(2)16-34(43(38,39)22-11-9-21(40-3)10-12-22)17-26(35)24(15-20-7-5-4-6-8-20)32-27-28(30(37)29(27)36)33-25-18-42-31-23(25)13-14-41-31/h4-12,19,23-26,31-33,35H,13-18H2,1-3H3/t23-,24-,25-,26+,31+/m0/s1
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 55n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50469415
PNG
(CHEMBL4284787)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1cccc(OC)c1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)29-15-13-26(44-3)14-16-29)22-32(39)30(17-24-9-6-5-7-10-24)36-34(40)46-28-19-31-33(20-28)47-35(41)38(31)25-11-8-12-27(18-25)45-4/h5-16,18,23,28,30-33,39H,17,19-22H2,1-4H3,(H,36,40)/t28-,30+,31+,32-,33-/m1/s1
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 93n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522185
PNG
(CHEMBL4474819)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N[C@@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H37N3O7S/c1-19(2)16-32(40(36,37)23-11-9-22(38-3)10-12-23)17-25(33)24(15-20-7-5-4-6-8-20)31-27-26(28(34)29(27)35)30-21-13-14-39-18-21/h4-12,19,21,24-25,30-31,33H,13-18H2,1-3H3/t21-,24+,25-/m1/s1
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 200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522192
PNG
(CHEMBL4570048)
Show SMILES [H][C@]12CCO[C@@]1([H])OC[C@H]2N(C)c1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C32H41N3O8S/c1-20(2)17-35(44(39,40)23-12-10-22(41-4)11-13-23)18-27(36)25(16-21-8-6-5-7-9-21)33-28-29(31(38)30(28)37)34(3)26-19-43-32-24(26)14-15-42-32/h5-13,20,24-27,32-33,36H,14-19H2,1-4H3/t24-,25+,26-,27-,32+/m1/s1
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 201n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522190
PNG
(CHEMBL4440087)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(O[C@@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H36N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-25(32)24(15-20-7-5-4-6-8-20)30-26-27(33)28(34)29(26)39-22-13-14-38-18-22/h4-12,19,22,24-25,30,32H,13-18H2,1-3H3/t22-,24+,25-/m1/s1
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 226n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50561625
PNG
(CHEMBL4784475)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@]([H])(CO2)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
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 284n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of HIV1 protease by fluorescence based assay

Citation and Details

Article DOI: 10.1021/acsmedchemlett.9b00670
BindingDB Entry DOI: 10.7270/Q2GF0Z75
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522191
PNG
(CHEMBL4558365)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N(C)[C@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C30H39N3O7S/c1-20(2)17-33(41(37,38)24-12-10-23(39-4)11-13-24)18-26(34)25(16-21-8-6-5-7-9-21)31-27-28(30(36)29(27)35)32(3)22-14-15-40-19-22/h5-13,20,22,25-26,31,34H,14-19H2,1-4H3/t22-,25-,26+/m0/s1
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 397n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522187
PNG
(CHEMBL4437581)
Show SMILES CCOc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C27H34N2O7S/c1-5-36-27-24(25(31)26(27)32)28-22(15-19-9-7-6-8-10-19)23(30)17-29(16-18(2)3)37(33,34)21-13-11-20(35-4)12-14-21/h6-14,18,22-23,28,30H,5,15-17H2,1-4H3/t22-,23+/m0/s1
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 463n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522182
PNG
(CHEMBL4556792)
Show SMILES COCCOc1c(N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c(=O)c1=O |r|
Show InChI InChI=1S/C28H36N2O8S/c1-19(2)17-30(39(34,35)22-12-10-21(37-4)11-13-22)18-24(31)23(16-20-8-6-5-7-9-20)29-25-26(32)27(33)28(25)38-15-14-36-3/h5-13,19,23-24,29,31H,14-18H2,1-4H3/t23-,24+/m0/s1
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 1.96E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50522188
PNG
(CHEMBL4467187)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)Nc1c(N[C@H]2CCOC2)c(=O)c1=O |r|
Show InChI InChI=1S/C29H37N3O7S/c1-19(2)16-32(40(36,37)23-11-9-22(38-3)10-12-23)17-25(33)24(15-20-7-5-4-6-8-20)31-27-26(28(34)29(27)35)30-21-13-14-39-18-21/h4-12,19,21,24-25,30-31,33H,13-18H2,1-3H3/t21-,24-,25+/m0/s1
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 6.10E+3n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 substrate by continuous fluorometric assay

Bioorg Med Chem Lett 29: 2565-2570 (2019)


Article DOI: 10.1016/j.bmcl.2019.08.006
BindingDB Entry DOI: 10.7270/Q2JM2F1C
More data for this
Ligand-Target Pair
Replicase polyprotein 1ab


(2019-nCoV)		BDBM496875
PNG
(indole chloropyridinyl-ester derived, 7d)
Show SMILES Clc1cncc(OC(=O)c2cccc3n(CC=C)ccc23)c1
Show InChI InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2
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n/an/a 73n/an/an/an/an/an/a



Purdue University



Assay Description
IC50 values were determined for compounds that covalently inhibit SARS-CoV-2 3CLpro using our recently described assay and data fitting methods that ...

J Med Chem 64: 14702-14714 (2021)


Article DOI: 10.1021/acs.jmedchem.1c01214
BindingDB Entry DOI: 10.7270/Q2CC13T6
More data for this
Ligand-Target Pair
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