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Articleid 50029644

Compile data set for download or QSAR
Found 14 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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286514
PNG
(CHEMBL357009 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(CO)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO
Show InChI InChI=1S/C30H45N3O8/c1-29(2,19-34)40-27(38)32-23(15-21-11-7-5-8-12-21)25(36)17-31-18-26(37)24(16-22-13-9-6-10-14-22)33-28(39)41-30(3,4)20-35/h5-14,23-26,31,34-37H,15-20H2,1-4H3,(H,32,38)(H,33,39)/t23-,24-,25+,26+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286502
PNG
(CHEMBL143470 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CO
Show InChI InChI=1S/C30H45N3O7/c1-29(2,3)39-27(37)32-23(16-21-12-8-6-9-13-21)25(35)18-31-19-26(36)24(17-22-14-10-7-11-15-22)33-28(38)40-30(4,5)20-34/h6-15,23-26,31,34-36H,16-20H2,1-5H3,(H,32,37)(H,33,38)/t23-,24-,25+,26+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286504
PNG
(CHEMBL435594 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC1(CO)CCC1
Show InChI InChI=1S/C31H45N3O7/c1-30(2,3)40-28(38)33-24(17-22-11-6-4-7-12-22)26(36)19-32-20-27(37)25(18-23-13-8-5-9-14-23)34-29(39)41-31(21-35)15-10-16-31/h4-9,11-14,24-27,32,35-37H,10,15-21H2,1-3H3,(H,33,38)(H,34,39)/t24-,25-,26+,27+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286513
PNG
(CHEMBL343727 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES C[C@H](O)C(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H47N3O7/c1-21(35)31(5,6)41-29(39)34-25(18-23-15-11-8-12-16-23)27(37)20-32-19-26(36)24(17-22-13-9-7-10-14-22)33-28(38)40-30(2,3)4/h7-16,21,24-27,32,35-37H,17-20H2,1-6H3,(H,33,38)(H,34,39)/t21-,24-,25-,26+,27+/m0/s1
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n/an/a 105n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM914
PNG
(Aminodiol deriv. 9a | BMS-186318 analog 1 | [(S,R)...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
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n/an/a 125n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286511
PNG
(CHEMBL140062 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES C[C@@H](O)C(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H47N3O7/c1-21(35)31(5,6)41-29(39)34-25(18-23-15-11-8-12-16-23)27(37)20-32-19-26(36)24(17-22-13-9-7-10-14-22)33-28(38)40-30(2,3)4/h7-16,21,24-27,32,35-37H,17-20H2,1-6H3,(H,33,38)(H,34,39)/t21-,24+,25+,26-,27-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286508
PNG
(CHEMBL356345 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CCO
Show InChI InChI=1S/C31H47N3O7/c1-30(2,3)40-28(38)33-24(18-22-12-8-6-9-13-22)26(36)20-32-21-27(37)25(19-23-14-10-7-11-15-23)34-29(39)41-31(4,5)16-17-35/h6-15,24-27,32,35-37H,16-21H2,1-5H3,(H,33,38)(H,34,39)/t24-,25-,26+,27+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286503
PNG
(CHEMBL142990 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(CO)CO
Show InChI InChI=1S/C30H45N3O8/c1-29(2,3)40-27(38)32-23(15-21-11-7-5-8-12-21)25(36)17-31-18-26(37)24(16-22-13-9-6-10-14-22)33-28(39)41-30(4,19-34)20-35/h5-14,23-26,31,34-37H,15-20H2,1-4H3,(H,32,38)(H,33,39)/t23-,24-,25+,26+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286509
PNG
(CHEMBL143415 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCO
Show InChI InChI=1S/C28H41N3O7/c1-28(2,3)38-27(36)31-23(17-21-12-8-5-9-13-21)25(34)19-29-18-24(33)22(30-26(35)37-15-14-32)16-20-10-6-4-7-11-20/h4-13,22-25,29,32-34H,14-19H2,1-3H3,(H,30,35)(H,31,36)/t22-,23-,24+,25+/m0/s1
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n/an/a 230n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286506
PNG
(CHEMBL344953 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES COCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C31H47N3O7/c1-30(2,3)40-28(37)33-24(17-22-13-9-7-10-14-22)26(35)19-32-20-27(36)25(18-23-15-11-8-12-16-23)34-29(38)41-31(4,5)21-39-6/h7-16,24-27,32,35-36H,17-21H2,1-6H3,(H,33,37)(H,34,38)/t24-,25-,26+,27+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286507
PNG
(CHEMBL348226 | {(1S,2R)-1-Benzyl-2-hydroxy-3-[(2R,...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CCCO
Show InChI InChI=1S/C32H49N3O7/c1-31(2,3)41-29(39)34-25(19-23-13-8-6-9-14-23)27(37)21-33-22-28(38)26(20-24-15-10-7-11-16-24)35-30(40)42-32(4,5)17-12-18-36/h6-11,13-16,25-28,33,36-38H,12,17-22H2,1-5H3,(H,34,39)(H,35,40)/t25-,26-,27+,28+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286512
PNG
(CHEMBL346860 | {(1S,2R)-1-Benzyl-3-[(2R,3S)-3-(2-f...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CNC=O
Show InChI InChI=1S/C31H46N4O7/c1-30(2,3)41-28(39)34-24(16-22-12-8-6-9-13-22)26(37)18-32-19-27(38)25(17-23-14-10-7-11-15-23)35-29(40)42-31(4,5)20-33-21-36/h6-15,21,24-27,32,37-38H,16-20H2,1-5H3,(H,33,36)(H,34,39)(H,35,40)/t24-,25-,26+,27+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286505
PNG
(CHEMBL140755 | [(1S,2R)-3-((2R,3S)-3-Amino-2-hydro...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@@H](N)Cc1ccccc1
Show InChI InChI=1S/C25H37N3O4/c1-25(2,3)32-24(31)28-21(15-19-12-8-5-9-13-19)23(30)17-27-16-22(29)20(26)14-18-10-6-4-7-11-18/h4-13,20-23,27,29-30H,14-17,26H2,1-3H3,(H,28,31)/t20-,21-,22+,23+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50286510
PNG
(CHEMBL141252 | {(1S,2R)-3-[(2R,3S)-3-(2-Amino-1,1-...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)CN
Show InChI InChI=1S/C30H46N4O6/c1-29(2,3)39-27(37)33-23(16-21-12-8-6-9-13-21)25(35)18-32-19-26(36)24(17-22-14-10-7-11-15-22)34-28(38)40-30(4,5)20-31/h6-15,23-26,32,35-36H,16-20,31H2,1-5H3,(H,33,37)(H,34,38)/t23-,24-,25+,26+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of HIV protease cleavage of V-S-Q-N-(b-naphthylalanine)-P-I-V


Bioorg Med Chem Lett 5: 459-464 (1995)


Article DOI: 10.1016/0960-894X(95)00056-Y
BindingDB Entry DOI: 10.7270/Q2RX9C2M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%