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PubMed code 2002465

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
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM762
PNG
(BocPhe[CHOH(CH2)3CH=CHPhCO]IleAMBI | L-687,908 | t...)
Show SMILES CCC(C)C(NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C40H51N5O5/c1-6-27(2)36(38(48)41-26-35-42-31-22-13-14-23-32(31)43-35)45-37(47)30(21-15-20-28-16-9-7-10-17-28)25-34(46)33(24-29-18-11-8-12-19-29)44-39(49)50-40(3,4)5/h7-20,22-23,27,30,33-34,36,46H,6,21,24-26H2,1-5H3,(H,41,48)(H,42,43)(H,44,49)(H,45,47)/b20-15+/t27?,30-,33+,34+,36?/m1/s1
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n/an/a 0.0300n/an/an/an/a5.530



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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM761
PNG
(Hydroxyethylene deriv. 12 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C38H49N5O5/c1-6-25(2)34(36(46)39-24-33-40-29-19-13-14-20-30(29)41-33)43-35(45)28(21-26-15-9-7-10-16-26)23-32(44)31(22-27-17-11-8-12-18-27)42-37(47)48-38(3,4)5/h7-20,25,28,31-32,34,44H,6,21-24H2,1-5H3,(H,39,46)(H,40,41)(H,42,47)(H,43,45)/t25?,28-,31+,32+,34?/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM753
PNG
(Hydroxyethylene deriv. 4 | Hydroxyethylene dipepti...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C\C=C\c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C41H54N4O6/c1-28(2)24-35(39(49)43-34(37(42)47)26-31-20-13-8-14-21-31)44-38(48)32(23-15-22-29-16-9-6-10-17-29)27-36(46)33(25-30-18-11-7-12-19-30)45-40(50)51-41(3,4)5/h6-22,28,32-36,46H,23-27H2,1-5H3,(H2,42,47)(H,43,49)(H,44,48)(H,45,50)/b22-15+/t32-,33+,34+,35+,36+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM760
PNG
(Hydroxyethylene deriv. 11 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCC(O)CO |r|
Show InChI InChI=1S/C33H49N3O7/c1-6-22(2)29(31(41)34-20-26(38)21-37)36-30(40)25(17-23-13-9-7-10-14-23)19-28(39)27(18-24-15-11-8-12-16-24)35-32(42)43-33(3,4)5/h7-16,22,25-29,37-39H,6,17-21H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)/t22?,25-,26?,27+,28+,29?/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM751
PNG
(CHEMBL289195 | Hydroxyethylene dipeptide isostere ...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C39H52N4O6/c1-26(2)21-33(37(47)41-32(35(40)45)24-29-19-13-8-14-20-29)42-36(46)30(22-27-15-9-6-10-16-27)25-34(44)31(23-28-17-11-7-12-18-28)43-38(48)49-39(3,4)5/h6-20,26,30-34,44H,21-25H2,1-5H3,(H2,40,45)(H,41,47)(H,42,46)(H,43,48)/t30-,31+,32+,33+,34+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM759
PNG
(Hydroxyethylene deriv. 10 | tert-butyl N-[(2S,3S,5...)
Show SMILES CCC(C)C(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H49N3O5/c1-6-26(2)33(35(43)38-25-29-20-14-9-15-21-29)40-34(42)30(22-27-16-10-7-11-17-27)24-32(41)31(23-28-18-12-8-13-19-28)39-36(44)45-37(3,4)5/h7-21,26,30-33,41H,6,22-25H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)/t26?,30-,31+,32+,33?/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM749
PNG
(L-364,505 | tert-butyl N-[(1S)-1-{[(1S)-1-{[(2S,3S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C57H70N6O8/c1-38(2)31-47(53(67)60-46(51(58)65)34-41-25-15-8-16-26-41)61-52(66)44(32-39-21-11-6-12-22-39)37-50(64)45(33-40-23-13-7-14-24-40)59-54(68)48(35-42-27-17-9-18-28-42)62-55(69)49(36-43-29-19-10-20-30-43)63-56(70)71-57(3,4)5/h6-30,38,44-50,64H,31-37H2,1-5H3,(H2,58,65)(H,59,68)(H,60,67)(H,61,66)(H,62,69)(H,63,70)/t44-,45+,46+,47+,48+,49+,50+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM755
PNG
(Hydroxyethylene deriv. 6 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)CC(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C37H49N3O5/c1-26(2)21-32(35(43)38-25-29-19-13-8-14-20-29)39-34(42)30(22-27-15-9-6-10-16-27)24-33(41)31(23-28-17-11-7-12-18-28)40-36(44)45-37(3,4)5/h6-20,26,30-33,41H,21-25H2,1-5H3,(H,38,43)(H,39,42)(H,40,44)/t30-,31+,32?,33+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM752
PNG
((2R,4S,5S)-2-benzyl-N-[(1S)-1-{[(1S)-1-carbamoyl-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C40H54N4O5/c1-27(2)21-34(39(49)43-33(37(41)47)24-30-19-13-8-14-20-30)44-38(48)31(22-28-15-9-6-10-16-28)25-35(45)32(23-29-17-11-7-12-18-29)42-36(46)26-40(3,4)5/h6-20,27,31-35,45H,21-26H2,1-5H3,(H2,41,47)(H,42,46)(H,43,49)(H,44,48)/t31-,32+,33+,34+,35+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM754
PNG
(Hydroxyethylene deriv. 5 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)CC(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)NCCc1ccccc1 |r|
Show InChI InChI=1S/C38H51N3O5/c1-27(2)23-33(36(44)39-22-21-28-15-9-6-10-16-28)40-35(43)31(24-29-17-11-7-12-18-29)26-34(42)32(25-30-19-13-8-14-20-30)41-37(45)46-38(3,4)5/h6-20,27,31-34,42H,21-26H2,1-5H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32+,33?,34+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM756
PNG
(Hydroxyethylene deriv. 7 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)CC(NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C30H43N3O5/c1-20(2)16-25(27(31)35)32-28(36)23(17-21-12-8-6-9-13-21)19-26(34)24(18-22-14-10-7-11-15-22)33-29(37)38-30(3,4)5/h6-15,20,23-26,34H,16-19H2,1-5H3,(H2,31,35)(H,32,36)(H,33,37)/t23-,24+,25?,26+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM750
PNG
(Hydroxyethylene deriv. 1 | tert-butyl N-[(1S)-1-{[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C48H61N5O7/c1-32(2)26-40(45(57)51-39(43(49)55)29-35-22-14-8-15-23-35)52-44(56)37(27-33-18-10-6-11-19-33)31-42(54)38(28-34-20-12-7-13-21-34)50-46(58)41(30-36-24-16-9-17-25-36)53-47(59)60-48(3,4)5/h6-25,32,37-42,54H,26-31H2,1-5H3,(H2,49,55)(H,50,58)(H,51,57)(H,52,56)(H,53,59)/t37-,38+,39+,40+,41+,42+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of 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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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM757
PNG
(Hydroxyethylene deriv. 8 | tert-butyl N-[(2S,3S,5R...)
Show SMILES CC(C)CCNC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1 |r|
Show InChI InChI=1S/C29H42N2O4/c1-21(2)16-17-30-27(33)24(18-22-12-8-6-9-13-22)20-26(32)25(19-23-14-10-7-11-15-23)31-28(34)35-29(3,4)5/h6-15,21,24-26,32H,16-20H2,1-5H3,(H,30,33)(H,31,34)/t24-,25+,26+/m1/s1
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Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...

J Med Chem 34: 1225-8 (1991)


Article DOI: 10.1021/jm00107a050
BindingDB Entry DOI: 10.7270/Q2765CH1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%