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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 528   
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)
BDBM3410
PNG
(2-Butanol deriv. 18 | N-tert-butyl-2-[(3S)-4-[1-(t...)
Show SMILES CC(C)(C)NC(=O)c1c(CC[C@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12 |r|
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m0/s1
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480 -37.5n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3412
PNG
(2-Butanol deriv. 20 | N-tert-butyl-2-{4-[4-tert-bu...)
Show SMILES CC(C)(C)NC(=O)c1cc(ccc1CCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C34H46N2O3/c1-32(2,3)25-18-16-23(28(21-25)30(38)35-33(4,5)6)17-19-26(37)20-24-15-14-22-12-10-11-13-27(22)29(24)31(39)36-34(7,8)9/h10-16,18,21,26,37H,17,19-20H2,1-9H3,(H,35,38)(H,36,39)
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1.20E+3 -35.2n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3409
PNG
(2-Butanol deriv. 17 | N-tert-butyl-2-{4-[1-(tert-b...)
Show SMILES CC(C)(C)NC(=O)c1c(CCC(O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)
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1.40E+3 -34.8n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3408
PNG
(2-Butanol deriv. 16 | N-tert-butyl-2-{4-[2-(tert-b...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H38N2O3/c1-29(2,3)31-27(34)25-14-10-8-12-21(25)17-18-23(33)19-22-16-15-20-11-7-9-13-24(20)26(22)28(35)32-30(4,5)6/h7-16,23,33H,17-19H2,1-6H3,(H,31,34)(H,32,35)
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2.20E+3 -33.6n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3401
PNG
(2-Butanol deriv. 8 | 2-[4-[2-(tert-Butylcarbamoyl)...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CCC(O)Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C26H36N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14,20,29H,15-17H2,1-6H3,(H,27,30)(H,28,31)
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2.40E+4 -27.4n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3411
PNG
(2-Butanol deriv. 19 | N-tert-butyl-2-[(3R)-4-[1-(t...)
Show SMILES CC(C)(C)NC(=O)c1c(CC[C@@H](O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12 |r|
Show InChI InChI=1S/C34H40N2O3/c1-33(2,3)35-31(38)29-24(17-15-22-11-7-9-13-27(22)29)19-20-26(37)21-25-18-16-23-12-8-10-14-28(23)30(25)32(39)36-34(4,5)6/h7-18,26,37H,19-21H2,1-6H3,(H,35,38)(H,36,39)/t26-/m1/s1
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2.50E+4 -27.3n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3397
PNG
(2-Butanol deriv. 4 | N-tert-butyl-2-(3-{[2-(tert-b...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC(O)CSc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C25H34N2O3S/c1-24(2,3)26-22(29)19-12-8-7-11-17(19)15-18(28)16-31-21-14-10-9-13-20(21)23(30)27-25(4,5)6/h7-14,18,28H,15-16H2,1-6H3,(H,26,29)(H,27,30)
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8.30E+4 -24.2n/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3413
PNG
(2-Butanol deriv. 21 | N,5-di-tert-butyl-2-{4-[4-te...)
Show SMILES CC(C)(C)NC(=O)c1cc(ccc1CCC(O)Cc1ccc(cc1C(=O)NC(C)(C)C)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C34H52N2O3/c1-31(2,3)24-16-13-22(27(20-24)29(38)35-33(7,8)9)15-18-26(37)19-23-14-17-25(32(4,5)6)21-28(23)30(39)36-34(10,11)12/h13-14,16-17,20-21,26,37H,15,18-19H2,1-12H3,(H,35,38)(H,36,39)
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n/an/a 7.00E+3n/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3398
PNG
(2-Butanol deriv. 5 | 2-[3-[[2-(tert-Butylcarbamoyl...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1SCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
Show InChI InChI=1S/C29H36N2O3S/c1-28(2,3)30-26(33)23-13-9-10-14-24(23)35-18-21(32)17-20-16-15-19-11-7-8-12-22(19)25(20)27(34)31-29(4,5)6/h7-16,21,32H,17-18H2,1-6H3,(H,30,33)(H,31,34)
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n/an/a 2.50E+4n/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3407
PNG
(2-Butanol deriv. 15 | N-tert-butyl-4-{4-[1-(tert-b...)
Show SMILES CC(C)N1CCC(CC(O)CCc2ccc3ccccc3c2C(=O)NC(C)(C)C)=C(C1)C(=O)NC(C)(C)C |c:30|
Show InChI InChI=1S/C32H47N3O3/c1-21(2)35-18-17-24(27(20-35)29(37)33-31(3,4)5)19-25(36)16-15-23-14-13-22-11-9-10-12-26(22)28(23)30(38)34-32(6,7)8/h9-14,21,25,36H,15-20H2,1-8H3,(H,33,37)(H,34,38)
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n/an/a 7.00E+4n/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3400
PNG
(2-Butanol deriv. 7 | 2-[3-[[2-(tert-Butylcarbamoyl...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1NCC(O)Cc1ccc2ccccc2c1C(=O)NC(C)(C)C
Show InChI InChI=1S/C29H37N3O3/c1-28(2,3)31-26(34)23-13-9-10-14-24(23)30-18-21(33)17-20-16-15-19-11-7-8-12-22(19)25(20)27(35)32-29(4,5)6/h7-16,21,30,33H,17-18H2,1-6H3,(H,31,34)(H,32,35)
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n/an/a 1.20E+5n/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3399
PNG
(2-Butanol deriv. 6 | 2-[2-[2-[[(tert-Butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1SCC(O)c1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C24H32N2O3S/c1-23(2,3)25-21(28)17-12-8-7-11-16(17)19(27)15-30-20-14-10-9-13-18(20)22(29)26-24(4,5)6/h7-14,19,27H,15H2,1-6H3,(H,25,28)(H,26,29)
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Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3403
PNG
(2-Butanol deriv. 10 | 2-[4-[2-(tert-Butylcarbamoyl...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC(O)C#Cc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C26H32N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-14,20,29H,17H2,1-6H3,(H,27,30)(H,28,31)
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n/an/a 2.00E+5n/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3396
PNG
(2-Butanol deriv. 3 | N-tert-Butyl-2-{3-[[2-[(2,2-d...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC(O)CSc1ccccc1NC(=O)C(C)(C)C
Show InChI InChI=1S/C25H34N2O3S/c1-24(2,3)23(30)26-20-13-9-10-14-21(20)31-16-18(28)15-17-11-7-8-12-19(17)22(29)27-25(4,5)6/h7-14,18,28H,15-16H2,1-6H3,(H,26,30)(H,27,29)
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Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3405
PNG
((2S)-N-tert-butyl-1-[(2R)-4-[1-(tert-butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)CCc1ccc2ccccc2c1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H41N3O3/c1-27(2,3)29-25(33)23-12-9-17-31(23)18-21(32)16-15-20-14-13-19-10-7-8-11-22(19)24(20)26(34)30-28(4,5)6/h7-8,10-11,13-14,21,23,32H,9,12,15-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,23+/m1/s1
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Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3402
PNG
(2-Butanol deriv. 9 | 2-[4-(tert-Butylcarbamoyl)phe...)
Show SMILES CC(C)(C)NC(=O)c1ccccc1CC(O)\C=C\c1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C26H34N2O3/c1-25(2,3)27-23(30)21-13-9-7-11-18(21)15-16-20(29)17-19-12-8-10-14-22(19)24(31)28-26(4,5)6/h7-16,20,29H,17H2,1-6H3,(H,27,30)(H,28,31)/b16-15+
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Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3404
PNG
(2-Butanol deriv. 11 | N-tert-butyl-1-{4-[2-(tert-b...)
Show SMILES CC(C)(C)NC(=O)C1CCCCN1CC(O)CCc1ccccc1C(=O)NC(C)(C)C
Show InChI InChI=1S/C25H41N3O3/c1-24(2,3)26-22(30)20-12-8-7-11-18(20)14-15-19(29)17-28-16-10-9-13-21(28)23(31)27-25(4,5)6/h7-8,11-12,19,21,29H,9-10,13-17H2,1-6H3,(H,26,30)(H,27,31)
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n/an/an/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM3406
PNG
((2S)-N-tert-butyl-1-[(2S)-4-[1-(tert-butylcarbamoy...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)CCc1ccc2ccccc2c1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C28H41N3O3/c1-27(2,3)29-25(33)23-12-9-17-31(23)18-21(32)16-15-20-14-13-19-10-7-8-11-22(19)24(20)26(34)30-28(4,5)6/h7-8,10-11,13-14,21,23,32H,9,12,15-18H2,1-6H3,(H,29,33)(H,30,34)/t21-,23-/m0/s1
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PubMed
n/an/an/an/an/an/an/a5.637



Agouron Pharmaceuticals, Inc.



Assay Description
Protease activity was measured by continuous chromogenic assay. The chromogenic peptide His-Lys-Ala-Arg-Val-Leu- (p-NO2-Phe)-Glu-Ala-Nleu-Ser (Bache...


J Med Chem 39: 2781-94 (1996)


Article DOI: 10.1021/jm960093o
BindingDB Entry DOI: 10.7270/Q2K072F6
More data for this
Ligand-Target Pair