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Compile Data Set for Download or QSAR

Found 433 hits with Last Name = 'aoki' and Initial = 'm'   
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))		BDBM50498523
PNG
(CHEMBL3605643)
Show SMILES [H][C@]12OC[C@H](NC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.00150n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528147
PNG
(CHEMBL4514504)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-25-30(14-23)45-32(35-25)34-22-8-9-22)17-27(38)26(12-20-6-4-3-5-7-20)36-33(39)44-28-13-21-18-42-31-24(21)15-29(28)43-31/h3-7,10-11,14,19,21-22,24,26-29,31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,26+,27-,28?,29?,31-/m1/s1
PDB

UniProtKB/TrEMBL

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 0.00200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457611
PNG
(CHEMBL4214453)
Show SMILES [H][C@]12CO[C@]3([H])OCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc4nc(NC5CC5)sc4c1)[C@]23[H] |r|
Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
PDB

UniProtKB/TrEMBL

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 0.00200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528152
PNG
(CHEMBL4532946)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1
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UniProtKB/TrEMBL

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 0.00200n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498524
PNG
(CHEMBL3605638)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N=[N+]=[N-] |r|
Show InChI InChI=1S/C28H37N5O8S/c1-18(2)14-33(42(36,37)21-11-9-20(38-3)10-12-21)15-24(34)22(13-19-7-5-4-6-8-19)30-28(35)41-25-17-40-27-26(25)23(16-39-27)31-32-29/h4-12,18,22-27,34H,13-17H2,1-3H3,(H,30,35)/t22-,23-,24+,25-,26-,27+/m0/s1
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UniProtKB/TrEMBL

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 0.00390n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457604
PNG
(CHEMBL4213229)
Show SMILES [H][C@@]12CO[C@@]3([H])OC[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r|
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29-/m0/s1
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UniProtKB/TrEMBL

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 0.00500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528144
PNG
(CHEMBL4435411)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26+,27-,29?,30?,31-/m1/s1
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UniProtKB/TrEMBL

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 0.00600n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498534
PNG
(CHEMBL3605635)
Show SMILES [H][C@]12OC[C@H](NC(C)C)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C31H45N3O8S/c1-20(2)16-34(43(37,38)24-13-11-23(39-5)12-14-24)17-27(35)25(15-22-9-7-6-8-10-22)33-31(36)42-28-19-41-30-29(28)26(18-40-30)32-21(3)4/h6-14,20-21,25-30,32,35H,15-19H2,1-5H3,(H,33,36)/t25-,26-,27+,28-,29-,30+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.00630n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528145
PNG
(CHEMBL4586218)
Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-25-30(12-23)47-32(37-25)36-22-3-4-22)15-27(40)26(9-18-7-20(34)11-21(35)8-18)38-33(41)46-28-10-19-16-44-31-24(19)13-29(28)45-31/h5-8,11-12,17,19,22,24,26-29,31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,26-,27+,28-,29?,31-/m0/s1
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UniProtKB/TrEMBL

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 0.00700n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528150
PNG
(CHEMBL4449179)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-8-9-25-30(13-23)46-32(36-25)35-22-6-7-22)16-27(39)26(11-19-4-3-5-21(34)10-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-5,8-10,13,18,20,22,24,26-29,31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26+,27-,28?,29?,31-/m1/s1
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UniProtKB/TrEMBL

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 0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457612
PNG
(CHEMBL4218164)
Show SMILES [H][C@]12CO[C@]3([H])OCC[C@]([H])([C@@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@]23[H] |r|
Show InChI InChI=1S/C31H42N2O8S/c1-20(2)17-33(42(36,37)24-11-9-23(38-3)10-12-24)18-27(34)26(15-21-7-5-4-6-8-21)32-31(35)41-28-16-22-19-40-30-29(22)25(28)13-14-39-30/h4-12,20,22,25-30,34H,13-19H2,1-3H3,(H,32,35)/t22-,25-,26+,27-,28-,29+,30+/m1/s1
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UniProtKB/TrEMBL

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 0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528154
PNG
(CHEMBL4545005)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r,TLB:2:1:4.6:8,13:11:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27?,28?,29-/m1/s1
PDB

UniProtKB/TrEMBL

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 0.00800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498528
PNG
(CHEMBL3605644)
Show SMILES [H][C@]12OC[C@H](NC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H40N4O7S/c1-18(2)14-32(40(35,36)21-11-9-20(29)10-12-21)15-24(33)22(13-19-7-5-4-6-8-19)31-28(34)39-25-17-38-27-26(25)23(30-3)16-37-27/h4-12,18,22-27,30,33H,13-17,29H2,1-3H3,(H,31,34)/t22-,23-,24+,25-,26-,27+/m0/s1
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UniProtKB/TrEMBL

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 0.00990n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457608
PNG
(CHEMBL4211505)
Show SMILES [H][C@]12OCC3C[C@H](OC(=O)N[C@@H](Cc4ccccc4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)[C@]([H])(CCO1)[C@]23[H] |r|
Show InChI InChI=1S/C34H44N4O7S2/c1-20(2)17-38(47(41,42)24-10-11-26-30(16-24)46-33(36-26)35-23-8-9-23)18-28(39)27(14-21-6-4-3-5-7-21)37-34(40)45-29-15-22-19-44-32-31(22)25(29)12-13-43-32/h3-7,10-11,16,20,22-23,25,27-29,31-32,39H,8-9,12-15,17-19H2,1-2H3,(H,35,36)(H,37,40)/t22?,25-,27-,28+,29-,31+,32+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.0100n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457610
PNG
(CHEMBL4207145)
Show SMILES [H][C@]12OCC3C[C@H](OC(=O)N[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)CN(CC(C)C)S(=O)(=O)c4ccc5nc(NC6CC6)sc5c4)[C@]([H])(CCO1)[C@]23[H] |r|
Show InChI InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20?,25-,27-,28+,29-,31+,32+/m0/s1
PDB

UniProtKB/TrEMBL

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 0.0120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498531
PNG
(CHEMBL3605642)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(C)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H49N3O10S/c1-22(2)18-37(48(41,42)25-15-13-24(43-7)14-16-25)19-28(38)26(17-23-11-9-8-10-12-23)35-32(39)46-29-21-45-31-30(29)27(20-44-31)36(6)33(40)47-34(3,4)5/h8-16,22,26-31,38H,17-21H2,1-7H3,(H,35,39)/t26-,27-,28+,29-,30-,31+/m0/s1
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 0.0120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498527
PNG
(CHEMBL3605640)
Show SMILES [H][C@]12OC[C@H](NC(=O)OC(C)(C)C)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C33H47N3O10S/c1-21(2)17-36(47(40,41)24-14-12-23(42-6)13-15-24)18-27(37)25(16-22-10-8-7-9-11-22)34-31(38)45-28-20-44-30-29(28)26(19-43-30)35-32(39)46-33(3,4)5/h7-15,21,25-30,37H,16-20H2,1-6H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29-,30+/m0/s1
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 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498530
PNG
(CHEMBL3605637)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(CC)CC |r|
Show InChI InChI=1S/C32H47N3O8S/c1-6-34(7-2)27-20-41-31-30(27)29(21-42-31)43-32(37)33-26(17-23-11-9-8-10-12-23)28(36)19-35(18-22(3)4)44(38,39)25-15-13-24(40-5)14-16-25/h8-16,22,26-31,36H,6-7,17-21H2,1-5H3,(H,33,37)/t26-,27-,28+,29-,30-,31+/m0/s1
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 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498526
PNG
(CHEMBL3605636)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(C)C |r|
Show InChI InChI=1S/C30H43N3O8S/c1-20(2)16-33(42(36,37)23-13-11-22(38-5)12-14-23)17-26(34)24(15-21-9-7-6-8-10-21)31-30(35)41-27-19-40-29-28(27)25(18-39-29)32(3)4/h6-14,20,24-29,34H,15-19H2,1-5H3,(H,31,35)/t24-,25-,26+,27-,28-,29+/m0/s1
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 0.0140n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
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 HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
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 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
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 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 wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
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 HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528151
PNG
(CHEMBL4533315)
Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1cccc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-8-9-25-30(13-23)46-32(36-25)35-22-6-7-22)16-27(39)26(11-19-4-3-5-21(34)10-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-5,8-10,13,18,20,22,24,26-29,31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26-,27+,28-,29?,31-/m0/s1
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 0.0240n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498532
PNG
(CHEMBL3605641)
Show SMILES [H][C@]12OC[C@H](NC(=O)OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H41N3O10S/c1-19(2)15-33(44(37,38)22-12-10-21(39-3)11-13-22)16-25(34)23(14-20-8-6-5-7-9-20)31-30(36)43-26-18-42-28-27(26)24(17-41-28)32-29(35)40-4/h5-13,19,23-28,34H,14-18H2,1-4H3,(H,31,36)(H,32,35)/t23-,24-,25+,26-,27-,28+/m0/s1
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 0.0240n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498533
PNG
(CHEMBL3605646)
Show SMILES [H][C@]12OC[C@H](NCC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H43N3O8S/c1-5-31-25-18-39-29-28(25)27(19-40-29)41-30(35)32-24(15-21-9-7-6-8-10-21)26(34)17-33(16-20(2)3)42(36,37)23-13-11-22(38-4)12-14-23/h6-14,20,24-29,31,34H,5,15-19H2,1-4H3,(H,32,35)/t24-,25-,26+,27-,28-,29+/m0/s1
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 0.0270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528146
PNG
(CHEMBL4437746)
Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C33H42N4O7S2/c1-19(2)16-37(46(40,41)23-10-11-25-30(14-23)45-32(35-25)34-22-8-9-22)17-27(38)26(12-20-6-4-3-5-7-20)36-33(39)44-28-13-21-18-42-31-24(21)15-29(28)43-31/h3-7,10-11,14,19,21-22,24,26-29,31,38H,8-9,12-13,15-18H2,1-2H3,(H,34,35)(H,36,39)/t21-,24-,26-,27+,28-,29?,31-/m0/s1
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 0.0270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528148
PNG
(CHEMBL4469549)
Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)16-32(41(35,36)23-11-9-22(37-3)10-12-23)17-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-18-38-29-24(21)15-28(27)39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28?,29-/m0/s1
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 0.0340n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528155
PNG
(CHEMBL4460799)
Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r|
Show InChI InChI=1S/C33H41FN4O7S2/c1-18(2)15-38(47(41,42)23-9-10-25-30(13-23)46-32(36-25)35-22-7-8-22)16-27(39)26(11-19-3-5-21(34)6-4-19)37-33(40)45-28-12-20-17-43-31-24(20)14-29(28)44-31/h3-6,9-10,13,18,20,22,24,26-29,31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,26-,27+,28-,29?,31-/m0/s1
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 0.0360n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457613
PNG
(CHEMBL4205056)
Show SMILES [H][C@@]12CO[C@@]3([H])OCC[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r|
Show InChI InChI=1S/C31H42N2O8S/c1-20(2)17-33(42(36,37)24-11-9-23(38-3)10-12-24)18-27(34)26(15-21-7-5-4-6-8-21)32-31(35)41-28-16-22-19-40-30-29(22)25(28)13-14-39-30/h4-12,20,22,25-30,34H,13-19H2,1-3H3,(H,32,35)/t22-,25-,26-,27+,28-,29+,30+/m0/s1
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 0.0450n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))		BDBM50098965
PNG
(3-{2-[(Z)-4-Carbamimidoyl-benzoylimino]-3,4-dimeth...)
Show SMILES Cc1c(CCC(O)=O)s\c(=N/C(=O)c2ccc(cc2)C(N)=N)n1C
Show InChI InChI=1S/C16H18N4O3S/c1-9-12(7-8-13(21)22)24-16(20(9)2)19-15(23)11-5-3-10(4-6-11)14(17)18/h3-6H,7-8H2,1-2H3,(H3,17,18)(H,21,22)/b19-16-
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 0.0460n/an/an/an/an/an/an/an/a



Taisho Pharmaceutical Co. Ltd.

Curated by ChEMBL


Assay Description
Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor

Bioorg Med Chem Lett 11: 1031-5 (2001)


BindingDB Entry DOI: 10.7270/Q29G5M2G
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528149
PNG
(CHEMBL4568050)
Show SMILES [H][C@]12CO[C@@]3([H])OC(C[C@@]13[H])[C@H](C2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC(C)C)oc2c1 |r|
Show InChI InChI=1S/C33H44N4O8S/c1-19(2)16-37(46(40,41)23-10-11-25-28(14-23)44-32(35-25)34-20(3)4)17-27(38)26(12-21-8-6-5-7-9-21)36-33(39)45-29-13-22-18-42-31-24(22)15-30(29)43-31/h5-11,14,19-20,22,24,26-27,29-31,38H,12-13,15-18H2,1-4H3,(H,34,35)(H,36,39)/t22-,24-,26-,27+,29-,30?,31-/m0/s1
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 0.0470n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498529
PNG
(CHEMBL3605645)
Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@H](CO2)N(CC)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C35H51N3O10S/c1-8-38(34(41)48-35(4,5)6)28-21-45-32-31(28)30(22-46-32)47-33(40)36-27(18-24-12-10-9-11-13-24)29(39)20-37(19-23(2)3)49(42,43)26-16-14-25(44-7)15-17-26/h9-17,23,27-32,39H,8,18-22H2,1-7H3,(H,36,40)/t27-,28-,29+,30-,31-,32+/m0/s1
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 0.0480n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease

J Med Chem 58: 6994-7006 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00900
BindingDB Entry DOI: 10.7270/Q2862KFS
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457605
PNG
(CHEMBL4210992)
Show SMILES [H][C@]12CO[C@]3([H])OC[C@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@]23[H] |r|
Show InChI InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-26(33)25(13-20-7-5-4-6-8-20)31-30(34)40-27-14-21-17-38-29-28(21)24(27)18-39-29/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25+,26-,27+,28+,29-/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457603
PNG
(CHEMBL4217920)
Show SMILES [H][C@@]12CO[C@@]3([H])O[C@H](C)C[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r|
Show InChI InChI=1S/C32H44N2O8S/c1-20(2)17-34(43(37,38)25-12-10-24(39-4)11-13-25)18-28(35)27(15-22-8-6-5-7-9-22)33-32(36)42-29-16-23-19-40-31-30(23)26(29)14-21(3)41-31/h5-13,20-21,23,26-31,35H,14-19H2,1-4H3,(H,33,36)/t21-,23+,26+,27+,28-,29+,30-,31+/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50528153
PNG
(CHEMBL4592624)
Show SMILES [H][C@@]12CO[C@]3([H])OC(C[C@]13[H])C(C2)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1 |r,TLB:13:11:4.6:8,2:1:4.6:8,THB:3:4:1.11.12:8|
Show InChI InChI=1S/C33H40F2N4O7S2/c1-17(2)14-39(48(42,43)23-5-6-25-30(12-23)47-32(37-25)36-22-3-4-22)15-27(40)26(9-18-7-20(34)11-21(35)8-18)38-33(41)46-28-10-19-16-44-31-24(19)13-29(28)45-31/h5-8,11-12,17,19,22,24,26-29,31,40H,3-4,9-10,13-16H2,1-2H3,(H,36,37)(H,38,41)/t19-,24-,26+,27-,28?,29?,31-/m1/s1
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 0.0540n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease

J Med Chem 63: 4867-4879 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00202
BindingDB Entry DOI: 10.7270/Q20V8H82
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457602
PNG
(CHEMBL4214741)
Show SMILES [H][C@@]12CO[C@@]3([H])O[C@H](COC)C[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r|
Show InChI InChI=1S/C33H46N2O9S/c1-21(2)17-35(45(38,39)26-12-10-24(41-4)11-13-26)18-29(36)28(14-22-8-6-5-7-9-22)34-33(37)44-30-15-23-19-42-32-31(23)27(30)16-25(43-32)20-40-3/h5-13,21,23,25,27-32,36H,14-20H2,1-4H3,(H,34,37)/t23-,25-,27-,28-,29+,30-,31+,32-/m0/s1
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 0.0900n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127171
PNG
(CHEMBL299578 | N-{3-[(4-Amino-benzenesulfonyl)-iso...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C34H42N4O7S3/c1-24(2)21-38(48(44,45)30-17-14-28(35)15-18-30)22-33(39)31(19-25-9-5-4-6-10-25)36-34(40)32(37-47(3,42)43)23-46(41)29-16-13-26-11-7-8-12-27(26)20-29/h4-18,20,24,31-33,37,39H,19,21-23,35H2,1-3H3,(H,36,40)/t31-,32+,33+,46?/m0/s1
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 0.100n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease

J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM810
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)c1ccc3ccccc3c1)NS(C)(=O)=O)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H52N4O6S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,47)48)25-49(46)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+,49?/m0/s1
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 0.120n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease

J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498806
PNG
(CHEMBL3627879)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C36H44N4O7S/c1-24(2)21-40(48(44,45)31-17-15-30(46-6)16-18-31)23-34(41)32(19-27-11-8-7-9-12-27)38-35(42)28-13-10-14-29(20-28)36(43)39(5)22-33-25(3)47-26(4)37-33/h7-18,20,24,32,34,41H,19,21-23H2,1-6H3,(H,38,42)/t32-,34+/m0/s1
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 0.170n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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 0.190n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease

J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171372
PNG
(US9085571, Table 1, Compound 20)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)cc(c1)C(=O)N(C)Cc1nc(C)oc1C |r|
Show InChI InChI=1S/C37H46N4O7S/c1-24(2)21-41(49(45,46)32-15-13-31(47-7)14-16-32)23-35(42)33(19-28-11-9-8-10-12-28)39-36(43)29-17-25(3)18-30(20-29)37(44)40(6)22-34-26(4)48-27(5)38-34/h8-18,20,24,33,35,42H,19,21-23H2,1-7H3,(H,39,43)/t33-,35+/m0/s1
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 0.210n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498814
PNG
(CHEMBL3627876)
Show SMILES COC[C@H]1C[C@@H](O)CN1C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29-,32+,33-/m1/s1
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 0.270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498808
PNG
(CHEMBL3627874)
Show SMILES COC[C@H]1C[C@H](O)CN1C(=O)c1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H45N3O8S/c1-24(2)20-37(47(43,44)31-15-13-30(46-4)14-16-31)22-33(40)32(17-25-9-6-5-7-10-25)36-34(41)26-11-8-12-27(18-26)35(42)38-21-29(39)19-28(38)23-45-3/h5-16,18,24,28-29,32-33,39-40H,17,19-23H2,1-4H3,(H,36,41)/t28-,29+,32+,33-/m1/s1
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 0.270n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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 0.280n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease

J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM171370
PNG
(US9085571, Table 1, Compound 18)
Show SMILES COCc1coc(CN(C)C(=O)c2cccc(c2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)n1 |r|
Show InChI InChI=1S/C36H44N4O8S/c1-25(2)20-40(49(44,45)31-16-14-30(47-5)15-17-31)21-33(41)32(18-26-10-7-6-8-11-26)38-35(42)27-12-9-13-28(19-27)36(43)39(3)22-34-37-29(23-46-4)24-48-34/h6-17,19,24-25,32-33,41H,18,20-23H2,1-5H3,(H,38,42)/t32-,33+/m0/s1
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 0.310n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50127172
PNG
(4-Amino-N-[3-benzyl-2-hydroxy-6-methanesulfonylami...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)C=C[C@@H](CS(=O)c1ccc2ccccc2c1)NS(C)(=O)=O)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C35H43N3O6S3/c1-26(2)23-38(47(43,44)34-19-15-31(36)16-20-34)24-35(39)30(21-27-9-5-4-6-10-27)13-17-32(37-46(3,41)42)25-45(40)33-18-14-28-11-7-8-12-29(28)22-33/h4-20,22,26,30,32,35,37,39H,21,23-25,36H2,1-3H3/t30-,32-,35+,45?/m0/s1
PDB
MMDB

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UniChem

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Article
PubMed
 0.380n/an/an/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 protease

J Med Chem 46: 1764-8 (2003)


Article DOI: 10.1021/jm020537i
BindingDB Entry DOI: 10.7270/Q2805218
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50498812
PNG
(CHEMBL3627855)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(c1)C(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C33H41N3O7S/c1-24(2)22-36(44(40,41)29-14-12-28(42-3)13-15-29)23-31(37)30(20-25-8-5-4-6-9-25)34-32(38)26-10-7-11-27(21-26)33(39)35-16-18-43-19-17-35/h4-15,21,24,30-31,37H,16-20,22-23H2,1-3H3,(H,34,38)/t30-,31+/m0/s1
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 0.420n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease by fluorometric assay

Bioorg Med Chem Lett 25: 4903-4909 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.052
BindingDB Entry DOI: 10.7270/Q2P84FW4
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50457606
PNG
(CHEMBL4215950)
Show SMILES [H][C@@]12CO[C@@]3([H])CCC[C@@]([H])([C@H](C1)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1)[C@@]23[H] |r|
Show InChI InChI=1S/C32H44N2O7S/c1-21(2)18-34(42(37,38)25-14-12-24(39-3)13-15-25)19-28(35)27(16-22-8-5-4-6-9-22)33-32(36)41-30-17-23-20-40-29-11-7-10-26(30)31(23)29/h4-6,8-9,12-15,21,23,26-31,35H,7,10-11,16-20H2,1-3H3,(H,33,36)/t23-,26-,27-,28+,29-,30-,31+/m0/s1
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 0.450n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of wild type HIV-1 NL4-3 protease expressed in Escherichia coli Rosetta (DE3)pLysS using Ac-Thr-Ile-Nle-Nle-Gln-Arg-NH2 as substrate by fl...

J Med Chem 61: 4561-4577 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00298
BindingDB Entry DOI: 10.7270/Q2445Q35
More data for this
Ligand-Target Pair
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