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PubMed code 9003516

Compile data set for download or QSAR
Found 17 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)
BDBM160
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055590
PNG
(3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-cyclopropylmethyl-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C34H37N5O4/c40-30-28(19-23-8-3-1-4-9-23)38(21-25-14-15-25)34(43)39(29(31(30)41)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(42)37-33-35-16-17-36-33/h1-13,16-18,25,28-31,40-41H,14-15,19-22H2,(H2,35,36,37,42)/t28-,29-,30+,31+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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0.0240n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055587
PNG
(3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-butyl-5,6-dihydrox...)
Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C1=O
Show InChI InChI=1S/C34H39N5O4/c1-2-3-19-38-28(21-24-11-6-4-7-12-24)30(40)31(41)29(22-25-13-8-5-9-14-25)39(34(38)43)23-26-15-10-16-27(20-26)32(42)37-33-35-17-18-36-33/h4-18,20,28-31,40-41H,2-3,19,21-23H2,1H3,(H2,35,36,37,42)/t28-,29-,30+,31+/m1/s1
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0.0250n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM154
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
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0.0270n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055593
PNG
(CHEMBL292905 | N-(1H-Imidazol-2-yl)-3-((4R,5S,6S,7...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H37N5O4/c43-33-31(22-26-11-4-1-5-12-26)41(24-28-15-8-3-9-16-28)37(46)42(32(34(33)44)23-27-13-6-2-7-14-27)25-29-17-10-18-30(21-29)35(45)40-36-38-19-20-39-36/h1-21,31-34,43-44H,22-25H2,(H2,38,39,40,45)/t31-,32-,33+,34+/m1/s1
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0.0330n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055588
PNG
(CHEMBL301219 | N-(1H-Benzoimidazol-2-yl)-3-((4R,5S...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H39N5O4/c44-34-32(21-25-10-3-1-4-11-25)42(23-27-18-19-27)38(47)43(33(35(34)45)22-26-12-5-2-6-13-26)24-28-14-9-15-29(20-28)36(46)41-37-39-30-16-7-8-17-31(30)40-37/h1-17,20,27,32-35,44-45H,18-19,21-24H2,(H2,39,40,41,46)/t32-,33-,34+,35+/m1/s1
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0.0370n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055589
PNG
(3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-cyclopropylmethyl-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1
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0.0580n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055592
PNG
(CHEMBL56117 | N-Thiazol-2-yl-3-((4R,5S,6S,7R)-3,4,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N4O4S/c42-33-31(22-26-11-4-1-5-12-26)40(24-28-15-8-3-9-16-28)37(45)41(32(34(33)43)23-27-13-6-2-7-14-27)25-29-17-10-18-30(21-29)35(44)39-36-38-19-20-46-36/h1-21,31-34,42-43H,22-25H2,(H,38,39,44)/t31-,32-,33+,34+/m1/s1
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0.0740n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055591
PNG
(CHEMBL56387 | {(R)-1-[(1R,2S,3S,4S)-1-Benzyl-4-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36+,37-,38+,39-,40-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.330n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM151
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
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0.340n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.370n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.370n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM32
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclopropylmeth...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C27H34N2O3/c30-25-23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(18-22-13-14-22)24(26(25)31)16-20-9-5-2-6-10-20/h1-10,21-26,30-31H,11-18H2/t23-,24-,25+,26+/m1/s1
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1.90n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%