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Articleid 50029249

Compile data set for download or QSAR
Found 7 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)		BDBM3414
PNG
((2S)-N-[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenyl]-...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 |r|
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30+/m0/s1
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Article
n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282667
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...)
Show SMILES Cc1ccc(C(=O)NC(C)(C)C)c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1
Show InChI InChI=1S/C36H41N5O5/c1-22-14-16-26(33(44)41-36(2,3)4)25(18-22)20-31(42)29(19-23-10-6-5-7-11-23)39-35(46)30(21-32(37)43)40-34(45)28-17-15-24-12-8-9-13-27(24)38-28/h5-18,29-31,42H,19-21H2,1-4H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282663
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...)
Show SMILES Cc1ccc(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c(c1)C(=O)NC(C)(C)C
Show InChI InChI=1S/C36H41N5O5/c1-22-14-15-25(26(18-22)33(44)41-36(2,3)4)20-31(42)29(19-23-10-6-5-7-11-23)39-35(46)30(21-32(37)43)40-34(45)28-17-16-24-12-8-9-13-27(24)38-28/h5-18,29-31,42H,19-21H2,1-4H3,(H2,37,43)(H,39,46)(H,40,45)(H,41,44)/t29-,30-,31+/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282665
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(1-tert-butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)c1c(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)ccc2ccccc12
Show InChI InChI=1S/C39H41N5O5/c1-39(2,3)44-38(49)35-27(18-17-25-13-7-9-15-28(25)35)22-33(45)31(21-24-11-5-4-6-12-24)42-37(48)32(23-34(40)46)43-36(47)30-20-19-26-14-8-10-16-29(26)41-30/h4-20,31-33,45H,21-23H2,1-3H3,(H2,40,46)(H,42,48)(H,43,47)(H,44,49)/t31-,32-,33+/m0/s1
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Article
n/an/a 3.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282664
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(2-tert-butylcarbamoy...)
Show SMILES Cc1cccc(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)c1C(=O)NC(C)(C)C
Show InChI InChI=1S/C36H41N5O5/c1-22-11-10-15-25(32(22)35(46)41-36(2,3)4)20-30(42)28(19-23-12-6-5-7-13-23)39-34(45)29(21-31(37)43)40-33(44)27-18-17-24-14-8-9-16-26(24)38-27/h5-18,28-30,42H,19-21H2,1-4H3,(H2,37,43)(H,39,45)(H,40,44)(H,41,46)/t28-,29-,30+/m0/s1
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Article
n/an/a 28n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282668
PNG
((S)-N*1*-[(1S,2R)-1-Benzyl-3-(3-tert-butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)c1cc2ccccc2cc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C39H41N5O5/c1-39(2,3)44-36(47)29-21-27-15-8-7-14-26(27)20-28(29)22-34(45)32(19-24-11-5-4-6-12-24)42-38(49)33(23-35(40)46)43-37(48)31-18-17-25-13-9-10-16-30(25)41-31/h4-18,20-21,32-34,45H,19,22-23H2,1-3H3,(H2,40,46)(H,42,49)(H,43,48)(H,44,47)/t32-,33-,34+/m0/s1
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Article
n/an/a 149n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM50282666
PNG
((S)-N*1*-[(1S,2S)-1-Benzyl-3-(2-tert-butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C35H39N5O5/c1-35(2,3)40-32(43)25-15-9-7-14-24(25)20-30(41)28(19-22-11-5-4-6-12-22)38-34(45)29(21-31(36)42)39-33(44)27-18-17-23-13-8-10-16-26(23)37-27/h4-18,28-30,41H,19-21H2,1-3H3,(H2,36,42)(H,38,45)(H,39,44)(H,40,43)/t28-,29-,30-/m0/s1
PDB
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Article
n/an/a 320n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of HIV-1 protease

Bioorg Med Chem Lett 4: 1385-1390 (1994)


Article DOI: 10.1016/S0960-894X(01)80367-X
BindingDB Entry DOI: 10.7270/Q2QJ7H7N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%