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PubMed code 11087569

Compile data set for download or QSAR
Found 37 hits of Enzyme Inhibition Constant Data   
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)		BDBM50422338
PNG
(CHEMBL136146)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)[C@H](Cc1ccccc1)NC(=O)OC1CCOC1
Show InChI InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26?,28+,29+,30+,31?/m1/s1
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n/an/a 0.0600n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422319
PNG
(CHEMBL138828)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)C(O)c2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-26(19-22-14-8-5-9-15-22)27(36)20-23(18-21-12-6-4-7-13-21)31(39)35-28-24-16-10-11-17-25(24)29(37)30(28)38/h4-17,23,26-30,36-38H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t23-,26+,27+,28?,29?,30-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422342
PNG
(CHEMBL138300)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(O)cc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(36)16-14-22)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,36-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24-,27+,28+,29+,30?/m1/s1
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n/an/a 0.160n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50035638
PNG
(CHEMBL110348 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)COc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(39)34-26(19-23-14-8-5-9-15-23)27(36)20-24(18-22-12-6-4-7-13-22)31(38)35-30-25-16-10-11-17-29(25)40-21-28(30)37/h4-17,24,26-28,30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28+,30-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50035638
PNG
(CHEMBL110348 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1[C@@H](O)COc2ccccc12
Show InChI InChI=1S/C33H40N2O6/c1-33(2,3)41-32(39)34-26(19-23-14-8-5-9-15-23)27(36)20-24(18-22-12-6-4-7-13-22)31(38)35-30-25-16-10-11-17-29(25)40-21-28(30)37/h4-17,24,26-28,30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28+,30-/m1/s1
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n/an/a 0.180n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422327
PNG
(CHEMBL337349)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CCCc1ccccc1)C(=O)NC1[C@@H](O)C(O)c2ccccc12
Show InChI InChI=1S/C35H44N2O6/c1-35(2,3)43-34(42)36-28(21-24-15-8-5-9-16-24)29(38)22-25(18-12-17-23-13-6-4-7-14-23)33(41)37-30-26-19-10-11-20-27(26)31(39)32(30)40/h4-11,13-16,19-20,25,28-32,38-40H,12,17-18,21-22H2,1-3H3,(H,36,42)(H,37,41)/t25-,28+,29+,30?,31?,32-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422340
PNG
(CHEMBL433660)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](C\C=C\c1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C35H42N2O5/c1-35(2,3)42-34(41)36-29(21-25-15-8-5-9-16-25)30(38)23-27(19-12-17-24-13-6-4-7-14-24)33(40)37-32-28-20-11-10-18-26(28)22-31(32)39/h4-18,20,27,29-32,38-39H,19,21-23H2,1-3H3,(H,36,41)(H,37,40)/b17-12+/t27-,29+,30+,31+,32?/m1/s1
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n/an/a 0.230n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM838
PNG
(Benzocycloalkyl Amines deriv. 8 | tert-butyl N-[(2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C33H40N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,25,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t25-,27+,28+,29+,30+/m1/s1
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n/an/a 0.25n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422324
PNG
(CHEMBL137925)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(CSc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H40N2O5S/c1-33(2,3)40-32(39)34-27(18-22-12-6-4-7-13-22)28(36)20-24(21-41-25-15-8-5-9-16-25)31(38)35-30-26-17-11-10-14-23(26)19-29(30)37/h4-17,24,27-30,36-37H,18-21H2,1-3H3,(H,34,39)(H,35,38)/t24?,27?,28-,29-,30?/m0/s1
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n/an/a 0.25n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422329
PNG
(CHEMBL337315)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(cc1)C(F)(F)F)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H39F3N2O5/c1-33(2,3)44-32(43)38-27(18-21-9-5-4-6-10-21)28(40)20-24(17-22-13-15-25(16-14-22)34(35,36)37)31(42)39-30-26-12-8-7-11-23(26)19-29(30)41/h4-16,24,27-30,40-41H,17-20H2,1-3H3,(H,38,43)(H,39,42)/t24-,27+,28+,29+,30?/m1/s1
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n/an/a 0.260n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422326
PNG
(CHEMBL342700)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H39N3O7/c1-33(2,3)43-32(40)34-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(16-14-22)36(41)42)31(39)35-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20H2,1-3H3,(H,34,40)(H,35,39)/t24?,27?,28-,29-,30?/m0/s1
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n/an/a 0.270n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422321
PNG
(CHEMBL139804)
Show SMILES Cc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](O)Cc3ccccc23)cc1
Show InChI InChI=1S/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30+,31?/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422332
PNG
(CHEMBL343053)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccc(N)cc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H41N3O5/c1-33(2,3)41-32(40)35-27(18-21-9-5-4-6-10-21)28(37)20-24(17-22-13-15-25(34)16-14-22)31(39)36-30-26-12-8-7-11-23(26)19-29(30)38/h4-16,24,27-30,37-38H,17-20,34H2,1-3H3,(H,35,40)(H,36,39)/t24?,27?,28-,29-,30?/m0/s1
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n/an/a 0.310n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422337
PNG
(CHEMBL423358)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccncc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C32H39N3O5/c1-32(2,3)40-31(39)34-26(18-21-9-5-4-6-10-21)27(36)20-24(17-22-13-15-33-16-14-22)30(38)35-29-25-12-8-7-11-23(25)19-28(29)37/h4-16,24,26-29,36-37H,17-20H2,1-3H3,(H,34,39)(H,35,38)/t24-,26+,27+,28+,29?/m1/s1
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n/an/a 0.520n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422320
PNG
(CHEMBL342365)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H35F5N2O5/c1-33(2,3)45-32(44)39-22(13-17-9-5-4-6-10-17)23(41)16-19(14-21-25(34)27(36)29(38)28(37)26(21)35)31(43)40-30-20-12-8-7-11-18(20)15-24(30)42/h4-12,19,22-24,30,41-42H,13-16H2,1-3H3,(H,39,44)(H,40,43)/t19-,22+,23+,24+,30?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422339
PNG
(CHEMBL139361)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)CCc2ccccc12
Show InChI InChI=1S/C34H42N2O5/c1-34(2,3)41-33(40)35-28(21-24-14-8-5-9-15-24)30(38)22-26(20-23-12-6-4-7-13-23)32(39)36-31-27-17-11-10-16-25(27)18-19-29(31)37/h4-17,26,28-31,37-38H,18-22H2,1-3H3,(H,35,40)(H,36,39)/t26-,28+,29+,30+,31?/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422323
PNG
(CHEMBL342135)
Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)C[C@@H](Cc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,31?,34+,35+,36?,37?/m1/s1
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n/an/a 0.690n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422325
PNG
(CHEMBL136336)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)\C=C(\Cc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C33H38N2O5/c1-33(2,3)40-32(39)34-27(19-23-14-8-5-9-15-23)28(36)21-25(18-22-12-6-4-7-13-22)31(38)35-30-26-17-11-10-16-24(26)20-29(30)37/h4-17,21,27-30,36-37H,18-20H2,1-3H3,(H,34,39)(H,35,38)/b25-21-/t27-,28-,29-,30?/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422330
PNG
(CHEMBL422112)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](C(=O)NC1[C@@H](O)Cc2ccccc12)C(=O)c1ccccc1
Show InChI InChI=1S/C33H38N2O6/c1-33(2,3)41-32(40)34-26(18-21-12-6-4-7-13-21)27(36)20-25(30(38)22-14-8-5-9-15-22)31(39)35-29-24-17-11-10-16-23(24)19-28(29)37/h4-17,25-29,36-37H,18-20H2,1-3H3,(H,34,40)(H,35,39)/t25-,26-,27-,28-,29?/m0/s1
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n/an/a 5.40n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50035636
PNG
(CHEMBL108960 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@](C)(Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H42N2O5/c1-33(2,3)41-32(40)35-27(19-23-13-7-5-8-14-23)29(38)22-34(4,21-24-15-9-6-10-16-24)31(39)36-30-26-18-12-11-17-25(26)20-28(30)37/h5-18,27-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t27-,28+,29-,30-,34+/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422331
PNG
(CHEMBL138336)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1C=CC[C@@H]1O |c:33|
Show InChI InChI=1S/C29H38N2O5/c1-29(2,3)36-28(35)31-24(18-21-13-8-5-9-14-21)26(33)19-22(17-20-11-6-4-7-12-20)27(34)30-23-15-10-16-25(23)32/h4-15,22-26,32-33H,16-19H2,1-3H3,(H,30,34)(H,31,35)/t22-,23?,24+,25+,26+/m1/s1
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n/an/a 9.5n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422328
PNG
(CHEMBL138829)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](CC=C)C(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C29H38N2O5/c1-5-11-21(27(34)31-26-22-15-10-9-14-20(22)17-25(26)33)18-24(32)23(16-19-12-7-6-8-13-19)30-28(35)36-29(2,3)4/h5-10,12-15,21,23-26,32-33H,1,11,16-18H2,2-4H3,(H,30,35)(H,31,34)/t21-,23+,24+,25+,26?/m1/s1
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n/an/a 28n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM835
PNG
(Benzocycloalkyl Amines deriv. 5 | tert-butyl N-[(2...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(21-24-14-8-5-9-15-24)30(36)22-26(20-23-12-6-4-7-13-23)31(37)34-28-19-18-25-16-10-11-17-27(25)28/h4-17,26,28-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t26-,28+,29+,30+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422335
PNG
(CHEMBL140087)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC(CO)c1ccccc1
Show InChI InChI=1S/C32H40N2O5/c1-32(2,3)39-31(38)34-27(20-24-15-9-5-10-16-24)29(36)21-26(19-23-13-7-4-8-14-23)30(37)33-28(22-35)25-17-11-6-12-18-25/h4-18,26-29,35-36H,19-22H2,1-3H3,(H,33,37)(H,34,38)/t26-,27+,28?,29+/m1/s1
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n/an/a 39n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50035632
PNG
((1R,2R)-1-((2R,4S,5S)-2-Benzyl-5-tert-butoxycarbon...)
Show SMILES COC(=O)[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
Show InChI InChI=1S/C35H42N2O6/c1-35(2,3)43-34(41)36-29(20-24-15-9-6-10-16-24)30(38)22-26(19-23-13-7-5-8-14-23)32(39)37-31-27-18-12-11-17-25(27)21-28(31)33(40)42-4/h5-18,26,28-31,38H,19-22H2,1-4H3,(H,36,41)(H,37,39)/t26-,28-,29+,30+,31+/m1/s1
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n/an/a 66n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM758
PNG
(CHEMBL277034 | Hydroxyethylene deriv. 9 | tert-but...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C31H38N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-18,26-28,34H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1
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n/an/a 115n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422333
PNG
(CHEMBL337495)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1CCCC[C@@H]1O
Show InChI InChI=1S/C30H42N2O5/c1-30(2,3)37-29(36)32-25(19-22-14-8-5-9-15-22)27(34)20-23(18-21-12-6-4-7-13-21)28(35)31-24-16-10-11-17-26(24)33/h4-9,12-15,23-27,33-34H,10-11,16-20H2,1-3H3,(H,31,35)(H,32,36)/t23-,24?,25+,26+,27+/m1/s1
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n/an/a 123n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM833
PNG
(Benzocycloalkyl Amines deriv. 3 | Benzocycloalkyl ...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1Cc2ccccc2C1 |r|
Show InChI InChI=1S/C33H40N2O4/c1-33(2,3)39-32(38)35-29(19-24-14-8-5-9-15-24)30(36)22-27(18-23-12-6-4-7-13-23)31(37)34-28-20-25-16-10-11-17-26(25)21-28/h4-17,27-30,36H,18-22H2,1-3H3,(H,34,37)(H,35,38)/t27-,29+,30+/m1/s1
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n/an/a 129n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50408994
PNG
(CHEMBL321132)
Show SMILES CC(NC(=O)[C@@H](C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H40N2O4/c1-23(26-18-12-7-13-19-26)33-30(36)27(20-24-14-8-5-9-15-24)22-29(35)28(21-25-16-10-6-11-17-25)34-31(37)38-32(2,3)4/h5-19,23,27-29,35H,20-22H2,1-4H3,(H,33,36)(H,34,37)/t23?,27-,28?,29+/m1/s1
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n/an/a 145n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50035639
PNG
((S)-2-((2R,4S,5S)-2-Benzyl-5-tert-butoxycarbonylam...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](C[C@H](O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C29H40N2O6/c1-19(2)25(27(34)35)31-26(33)22(16-20-12-8-6-9-13-20)18-24(32)23(17-21-14-10-7-11-15-21)30-28(36)37-29(3,4)5/h6-15,19,22-25,32H,16-18H2,1-5H3,(H,30,36)(H,31,33)(H,34,35)/t22-,23?,24+,25+/m1/s1
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n/an/a 162n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422336
PNG
(CHEMBL140297)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1(C)[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C34H42N2O5/c1-33(2,3)41-32(40)35-28(20-24-15-9-6-10-16-24)29(37)21-26(19-23-13-7-5-8-14-23)31(39)36-34(4)27-18-12-11-17-25(27)22-30(34)38/h5-18,26,28-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30+,34?/m1/s1
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n/an/a 214n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422334
PNG
(CHEMBL336868)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C25H32N2O5/c1-25(2,3)32-24(31)26-19(13-16-9-5-4-6-10-16)20(28)15-22(30)27-23-18-12-8-7-11-17(18)14-21(23)29/h4-12,19-21,23,28-29H,13-15H2,1-3H3,(H,26,31)(H,27,30)/t19-,20-,21-,23?/m0/s1
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n/an/a 562n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422048
PNG
(CHEMBL107259)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1
Show InChI InChI=1S/C27H36N2O5/c1-27(2,3)34-26(33)29-23(16-18-12-14-20(30)15-13-18)24(31)21-10-7-11-22(21)25(32)28-17-19-8-5-4-6-9-19/h4-6,8-9,12-15,21-24,30-31H,7,10-11,16-17H2,1-3H3,(H,28,32)(H,29,33)/t21-,22-,23+,24+/m1/s1
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n/an/a 589n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50035626
PNG
(CHEMBL318341 | [(1S,2S,4R)-1-Benzyl-2-hydroxy-4-((...)
Show SMILES CC(C)(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
Show InChI InChI=1S/C33H42N2O5/c1-33(2,3)40-32(39)35-29(21-26-17-11-6-12-18-26)30(37)22-27(19-24-13-7-4-8-14-24)31(38)34-28(23-36)20-25-15-9-5-10-16-25/h4-18,27-30,36-37H,19-23H2,1-3H3,(H,34,38)(H,35,39)/t27-,28+,29?,30+/m1/s1
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n/an/a 692n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422322
PNG
(CHEMBL342599)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC1(Cc2ccccc2)CCCN(C2[C@@H](O)Cc3ccccc23)C1=O
Show InChI InChI=1S/C36H44N2O5/c1-35(2,3)43-34(42)37-29(21-25-13-6-4-7-14-25)31(40)24-36(23-26-15-8-5-9-16-26)19-12-20-38(33(36)41)32-28-18-11-10-17-27(28)22-30(32)39/h4-11,13-18,29-32,39-40H,12,19-24H2,1-3H3,(H,37,42)/t29-,30-,31-,32?,36?/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50422341
PNG
(CHEMBL136086)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC1[C@@H](O)Cc2ccccc12
Show InChI InChI=1S/C26H34N2O5/c1-26(2,3)33-25(32)27-20(15-17-9-5-4-6-10-17)21(29)13-14-23(31)28-24-19-12-8-7-11-18(19)16-22(24)30/h4-12,20-22,24,29-30H,13-16H2,1-3H3,(H,27,32)(H,28,31)/t20-,21-,22-,24?/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 2.95E+3n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50035624
PNG
(CHEMBL106657 | [(1S,2S,4R)-1-Benzyl-4-(cyclohexylm...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C31H44N2O4/c1-31(2,3)37-30(36)33-27(20-24-15-9-5-10-16-24)28(34)21-26(19-23-13-7-4-8-14-23)29(35)32-22-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-28,34H,6,11-12,17-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27+,28+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 3.02E+4n/an/an/an/an/an/a



University of Missouri-St. Louis

Curated by ChEMBL


Assay Description
Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.

J Med Chem 43: 4446-51 (2000)


BindingDB Entry DOI: 10.7270/Q2S75HMB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%