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Compile Data Set for Download or QSAR

Found 3841 hits Enz. Inhib. hit(s) with Target = 'Human immunodeficiency virus type 1 protease'   
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)
BDBM4690
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O10S/c1-22(2)17-37(48(40,41)26-10-11-30-31(16-26)46-21-45-30)18-29(38)28(36-34(39)47-32-20-44-33-27(32)12-14-42-33)15-23-6-8-25(9-7-23)43-19-24-5-3-4-13-35-24/h3-11,13,16,22,27-29,32-33,38H,12,14-15,17-21H2,1-2H3,(H,36,39)/t27-,28-,29+,32-,33+/m0/s1
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0.00000600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.035
BindingDB Entry DOI: 10.7270/Q2WS8V1F
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM4685
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H41N3O10S2/c1-20(2)14-36(48(39,40)25-8-9-29-30(13-25)45-19-44-29)15-28(37)27(35-33(38)46-31-17-43-32-26(31)10-11-41-32)12-22-4-6-24(7-5-22)42-16-23-18-47-21(3)34-23/h4-9,13,18,20,26-28,31-32,37H,10-12,14-17,19H2,1-3H3,(H,35,38)/t26-,27-,28+,31-,32+/m0/s1
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0.0000150n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of [3H]GW0385 from HIV1 protease


Bioorg Med Chem Lett 16: 1788-94 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.035
BindingDB Entry DOI: 10.7270/Q2WS8V1F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM578
PNG
((2S)-N-[(2S,4S,5S)-5-[2-(2,6-dimethylphenoxy)aceta...)
Show SMILES CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)COc1c(C)cccc1C)Cc1ccccc1
Show InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
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0.00400n/an/an/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Binding affinity against ritonavir-resistant strains.


J Med Chem 43: 305-41 (2000)

Checked by Author
Article DOI: 10.1021/jm990412m
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM1501
PNG
(4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCCc2oc1=O
Show InChI InChI=1S/C27H28N2O5S/c1-2-22(25-26(30)23-10-5-3-4-6-11-24(23)34-27(25)31)19-8-7-9-20(16-19)29-35(32,33)21-14-12-18(17-28)13-15-21/h7-9,12-16,22,29-30H,2-6,10-11H2,1H3
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0.00700n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined


J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50214385
PNG
(CHEMBL316681)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]c(O)nc3c2)C(=O)N(Cc2ccc3[nH]c(O)nc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O5/c42-31-29(17-21-7-3-1-4-8-21)40(19-23-11-13-25-27(15-23)38-33(44)36-25)35(46)41(30(32(31)43)18-22-9-5-2-6-10-22)20-24-12-14-26-28(16-24)39-34(45)37-26/h1-16,29-32,42-43H,17-20H2,(H2,36,38,44)(H2,37,39,45)/t29-,30-,31+,32+/m1/s1
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<0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against HIV protease


Bioorg Med Chem Lett 6: 2919-2924 (1996)


Article DOI: 10.1016/S0960-894X(96)00531-8
BindingDB Entry DOI: 10.7270/Q2QF8SVC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50404011
PNG
(CHEMBL36900)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Inhibition constant of HIV protease inhibitors


J Med Chem 42: 135-52 (1999)


Article DOI: 10.1021/jm9803626
BindingDB Entry DOI: 10.7270/Q2T154V5
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073223
PNG
(CHEMBL73240)
Show SMILES Nc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(N)c5c4)C3=O)cc12
Show InChI InChI=1S/C41H60N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-13,15,25-27,29,33-36,48H,14,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t29?,33-,34-,35+,36-/m0/s1
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<0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of HIV protease


Bioorg Med Chem Lett 8: 715-20 (1999)


Article DOI: 10.1016/s0960-894x(98)00118-8
BindingDB Entry DOI: 10.7270/Q2FQ9VRH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50214385
PNG
(CHEMBL316681)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]c(O)nc3c2)C(=O)N(Cc2ccc3[nH]c(O)nc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O5/c42-31-29(17-21-7-3-1-4-8-21)40(19-23-11-13-25-27(15-23)38-33(44)36-25)35(46)41(30(32(31)43)18-22-9-5-2-6-10-22)20-24-12-14-26-28(16-24)39-34(45)37-26/h1-16,29-32,42-43H,17-20H2,(H2,36,38,44)(H2,37,39,45)/t29-,30-,31+,32+/m1/s1
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<0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of S. cerevisiae glyoxalase-I by using enzymatic assay at each of 6 substrate concentrations between 0.1 mM and...


Bioorg Med Chem Lett 8: 715-20 (1999)


Article DOI: 10.1016/s0960-894x(98)00118-8
BindingDB Entry DOI: 10.7270/Q2FQ9VRH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073223
PNG
(CHEMBL73240)
Show SMILES Nc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(N)c5c4)C3=O)cc12
Show InChI InChI=1S/C41H60N6O6S/c1-26(2)36(44-40(51)53-23-31-25-54-39(42-31)27(3)4)38(50)43-33(18-28-12-9-8-10-13-28)35(48)21-47-17-16-46(20-34(47)37(49)45-41(5,6)7)19-29-14-11-15-30-22-52-24-32(29)30/h8-13,15,25-27,29,33-36,48H,14,16-24H2,1-7H3,(H,43,50)(H,44,51)(H,45,49)/t29?,33-,34-,35+,36-/m0/s1
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<0.0100n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV protease


Bioorg Med Chem Lett 9: 2259-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00367-4
BindingDB Entry DOI: 10.7270/Q20864H1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50404011
PNG
(CHEMBL36900)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccc(F)c(F)c3)[C@@H](O)[C@@H](Cc3ccc(F)c(F)c3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H34F4N6O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(46)31(17-21-8-11-27(37)29(39)16-21)45(19-23-4-2-6-25(14-23)34(41)43-49)35(47)44(30)18-22-3-1-5-24(13-22)33(40)42-48/h1-8,10-11,13-16,30-32,46,48-49H,9,12,17-19H2,(H2,40,42)(H2,41,43)/t30-,31-,32-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against HIV-1 aspartyl protease.


Bioorg Med Chem Lett 12: 3453-7 (2002)


Article DOI: 10.1016/s0960-894x(02)00741-2
BindingDB Entry DOI: 10.7270/Q2B27WG3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50150028
PNG
((5R,6R)-1-Benzoyl-5-benzyl-6-hydroxy-2,4-bis-(4-hy...)
Show SMILES O[C@@H]1CN(N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1)C(=O)c1ccccc1
Show InChI InChI=1S/C32H31N3O5/c36-27-15-11-24(12-16-27)20-33-29(19-23-7-3-1-4-8-23)30(38)22-34(31(39)26-9-5-2-6-10-26)35(32(33)40)21-25-13-17-28(37)18-14-25/h1-18,29-30,36-38H,19-22H2/t29-,30-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease


Bioorg Med Chem Lett 14: 4075-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.036
BindingDB Entry DOI: 10.7270/Q25B01ZK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073270
PNG
(CHEMBL333781 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
Show InChI InChI=1S/C39H39N5O6/c45-36(35(23-29-14-5-2-6-15-29)44-39(48)49-26-30-16-11-20-40-25-30)24-32(22-28-12-3-1-4-13-28)42-37(46)33-18-7-8-19-34(33)43-38(47)50-27-31-17-9-10-21-41-31/h1-21,25,32,35-36,45H,22-24,26-27H2,(H,42,46)(H,43,47)(H,44,48)/t32-,35-,36-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


Article DOI: 10.1016/s0960-894x(98)00657-x
BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM177
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM159
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)Nc2ccccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H42N6O5/c52-41-37(27-31-13-3-1-4-14-31)50(29-33-17-11-19-35(25-33)43(54)48-39-21-7-9-23-46-39)45(56)51(38(42(41)53)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)44(55)49-40-22-8-10-24-47-40/h1-26,37-38,41-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t37-,38-,41+,42+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0110n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0110n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054156
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ccc(C)cn4)C3=O)c2)nc1
Show InChI InChI=1S/C47H46N6O5/c1-31-19-21-41(48-27-31)50-45(56)37-17-9-15-35(23-37)29-52-39(25-33-11-5-3-6-12-33)43(54)44(55)40(26-34-13-7-4-8-14-34)53(47(52)58)30-36-16-10-18-38(24-36)46(57)51-42-22-20-32(2)28-49-42/h3-24,27-28,39-40,43-44,54-55H,25-26,29-30H2,1-2H3,(H,48,50,56)(H,49,51,57)/t39-,40-,43+,44+/m1/s1
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0.0110n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Affinity of the compound against HIV protease


J Med Chem 40: 4079-88 (1998)


Article DOI: 10.1021/jm970288b
BindingDB Entry DOI: 10.7270/Q2XS5TG1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50080117
PNG
((4R,5S,6S,7R)-1,3-Bis-(3-amino-1H-indazol-5-ylmeth...)
Show SMILES Cc1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1
Show InChI InChI=1S/C37H40N8O3/c1-21-5-3-7-23(13-21)17-31-33(46)34(47)32(18-24-8-4-6-22(2)14-24)45(20-26-10-12-30-28(16-26)36(39)43-41-30)37(48)44(31)19-25-9-11-29-27(15-25)35(38)42-40-29/h3-16,31-34,46-47H,17-20H2,1-2H3,(H3,38,40,42)(H3,39,41,43)/t31-,32-,33+,34+/m1/s1
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0.0110n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV protease


Bioorg Med Chem Lett 9: 2259-62 (1999)


Article DOI: 10.1016/s0960-894x(99)00367-4
BindingDB Entry DOI: 10.7270/Q20864H1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073095
PNG
(3-[(4R,5S,6S,7R)-3-(3-Amino-phenyl)-4,7-dibenzyl-5...)
Show SMILES Nc1cccc(c1)N1[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/C36H36N6O4/c37-28-15-8-16-29(22-28)42-31(21-25-11-5-2-6-12-25)33(44)32(43)30(20-24-9-3-1-4-10-24)41(36(42)46)23-26-13-7-14-27(19-26)34(45)40-35-38-17-18-39-35/h1-19,22,30-33,43-44H,20-21,23,37H2,(H2,38,39,40,45)/t30-,31-,32+,33+/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054159
PNG
(5-chloro-2-{3-[4,7-dibenzyl-3-[3-(5-chloro-2-pyrid...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ccc(Cl)cn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50061409
PNG
(3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3ncc[nH]3)C2=O)c1
Show InChI InChI=1S/C37H38N6O4/c38-30-16-8-14-28(20-30)24-43-32(22-26-11-5-2-6-12-26)34(45)33(44)31(21-25-9-3-1-4-10-25)42(37(43)47)23-27-13-7-15-29(19-27)35(46)41-36-39-17-18-40-36/h1-20,31-34,44-45H,21-24,38H2,(H2,39,40,41,46)/t31-,32-,33+,34+/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Affinity of the compound against HIV protease


J Med Chem 40: 4079-88 (1998)


Article DOI: 10.1021/jm970288b
BindingDB Entry DOI: 10.7270/Q2XS5TG1
More data for this
Ligand-Target Pair
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)
BDBM50054184
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(5-methyl-1,...)
Show SMILES Cc1cnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ncc(C)s4)C3=O)c2)s1
Show InChI InChI=1S/C43H42N6O5S2/c1-27-23-44-41(55-27)46-39(52)33-17-9-15-31(19-33)25-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)26-32-16-10-18-34(20-32)40(53)47-42-45-24-28(2)56-42/h3-20,23-24,35-38,50-51H,21-22,25-26H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
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 Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
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



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054184
PNG
(2-{3-[4,7-dibenzyl-5,6-dihydroxy-3-[3-(5-methyl-1,...)
Show SMILES Cc1cnc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4ncc(C)s4)C3=O)c2)s1
Show InChI InChI=1S/C43H42N6O5S2/c1-27-23-44-41(55-27)46-39(52)33-17-9-15-31(19-33)25-48-35(21-29-11-5-3-6-12-29)37(50)38(51)36(22-30-13-7-4-8-14-30)49(43(48)54)26-32-16-10-18-34(20-32)40(53)47-42-45-24-28(2)56-42/h3-20,23-24,35-38,50-51H,21-22,25-26H2,1-2H3,(H,44,46,52)(H,45,47,53)/t35-,36-,37+,38+/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
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 Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
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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0.0150n/an/an/an/an/an/an/an/a



Academy of Sciences of the Czech Republic

Curated by ChEMBL


Assay Description
Tested for inhibitor binding of wild-type HIV PR


J Med Chem 47: 2030-6 (2004)


Article DOI: 10.1021/jm031105q
BindingDB Entry DOI: 10.7270/Q2CN74PV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065075
PNG
((4R,5S,6S,7R)-1-{3-[(1H-Benzoimidazol-2-ylmethyl)-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(NCc3nc4ccccc4[nH]3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C42H41N7O3/c50-40-37(22-28-10-3-1-4-11-28)48(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-36(35)46-39)42(52)49(27-31-18-19-34-32(20-31)24-44-47-34)38(41(40)51)23-29-12-5-2-6-13-29/h1-21,24,37-38,40-41,43,50-51H,22-23,25-27H2,(H,44,47)(H,45,46)/t37-,38-,40+,41+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069201
PNG
((4R,5S,6S,7R)-5,6-Dihydroxy-4,7-bis-(4-hydroxy-ben...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc(O)cc2)N(Cc2cccc(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccc(O)cc1
Show InChI InChI=1S/C39H38N6O5/c46-31-11-7-25(8-12-31)21-35-37(48)38(49)36(22-26-9-13-32(47)14-10-26)45(24-28-4-2-6-30(20-28)34-16-18-41-43-34)39(50)44(35)23-27-3-1-5-29(19-27)33-15-17-40-42-33/h1-20,35-38,46-49H,21-24H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
HIV protease inhibition.


Bioorg Med Chem Lett 8: 823-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00119-x
BindingDB Entry DOI: 10.7270/Q2DR2TMP
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073081
PNG
(3-[(4R,5S,6S,7R)-3-(3-Amino-phenyl)-4,7-dibenzyl-5...)
Show SMILES Nc1cccc(c1)N1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C1=O
Show InChI InChI=1S/C37H36N6O4/c38-29-15-8-16-30(22-29)43-32(21-26-11-5-2-6-12-26)35(45)34(44)31(20-25-9-3-1-4-10-25)42(37(43)47)24-27-13-7-14-28(19-27)36(46)41-33-23-39-17-18-40-33/h1-19,22-23,31-32,34-35,44-45H,20-21,24,38H2,(H,40,41,46)/t31-,32-,34+,35+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
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)
BDBM50054178
PNG
(2-{3-[4,7-dibenzyl-3-[3-(4,6-dimethyl-2-pyridylcar...)
Show SMILES Cc1cc(C)nc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(c4)C(=O)Nc4cc(C)cc(C)n4)C3=O)c2)c1
Show InChI InChI=1S/C49H50N6O5/c1-31-21-33(3)50-43(23-31)52-47(58)39-19-11-17-37(25-39)29-54-41(27-35-13-7-5-8-14-35)45(56)46(57)42(28-36-15-9-6-10-16-36)55(49(54)60)30-38-18-12-20-40(26-38)48(59)53-44-24-32(2)22-34(4)51-44/h5-26,41-42,45-46,56-57H,27-30H2,1-4H3,(H,50,52,58)(H,51,53,59)/t41-,42-,45+,46+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50061405
PNG
(3-[(4R,5S,6S,7R)-3-(3-Amino-benzyl)-4,7-dibenzyl-5...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)Nc3cnccn3)C2=O)c1
Show InChI InChI=1S/C38H38N6O4/c39-31-16-8-14-29(20-31)25-44-33(22-27-11-5-2-6-12-27)36(46)35(45)32(21-26-9-3-1-4-10-26)43(38(44)48)24-28-13-7-15-30(19-28)37(47)42-34-23-40-17-18-41-34/h1-20,23,32-33,35-36,45-46H,21-22,24-25,39H2,(H,41,42,47)/t32-,33-,35+,36+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Affinity of the compound against HIV protease


J Med Chem 40: 4079-88 (1998)


Article DOI: 10.1021/jm970288b
BindingDB Entry DOI: 10.7270/Q2XS5TG1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065080
PNG
(3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H36N6O4S/c45-34-32(20-25-8-3-1-4-9-25)43(23-27-12-7-13-29(18-27)36(47)41-37-39-16-17-49-37)38(48)44(24-28-14-15-31-30(19-28)22-40-42-31)33(35(34)46)21-26-10-5-2-6-11-26/h1-19,22,32-35,45-46H,20-21,23-24H2,(H,40,42)(H,39,41,47)/t32-,33-,34+,35+/m1/s1
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0.0160n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM161
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of HIV protease


Bioorg Med Chem Lett 8: 715-20 (1999)


Article DOI: 10.1016/s0960-894x(98)00118-8
BindingDB Entry DOI: 10.7270/Q2FQ9VRH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM161
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against HIV protease


Bioorg Med Chem Lett 6: 2919-2924 (1996)


Article DOI: 10.1016/S0960-894X(96)00531-8
BindingDB Entry DOI: 10.7270/Q2QF8SVC
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Affinity of the compound against HIV protease


J Med Chem 40: 4079-88 (1998)


Article DOI: 10.1021/jm970288b
BindingDB Entry DOI: 10.7270/Q2XS5TG1
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065078
PNG
((4R,5S,6S,7R)-1-(3-Amino-4-fluoro-benzyl)-4,7-dibe...)
Show SMILES Nc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F
Show InChI InChI=1S/C34H34FN5O3/c35-27-13-11-25(16-28(27)36)21-40-31(18-23-9-5-2-6-10-23)33(42)32(41)30(17-22-7-3-1-4-8-22)39(34(40)43)20-24-12-14-29-26(15-24)19-37-38-29/h1-16,19,30-33,41-42H,17-18,20-21,36H2,(H,37,38)/t30-,31-,32+,33+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



Dupont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


J Med Chem 41: 2411-23 (1998)


Article DOI: 10.1021/jm980103g
BindingDB Entry DOI: 10.7270/Q2H41QJW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054174
PNG
(3-[4,7-dibenzyl-3-(3-hydrazinocarbonylbenzyl)-5,6-...)
Show SMILES NNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NN)C2=O)c1
Show InChI InChI=1S/C35H38N6O5/c36-38-33(44)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)46)22-26-14-8-16-28(18-26)34(45)39-37/h1-18,29-32,42-43H,19-22,36-37H2,(H,38,44)(H,39,45)/t29-,30-,31+,32+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM178
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES CC(N=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)N=O)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-25(38-45)31-17-9-15-29(19-31)23-40-33(21-27-11-5-3-6-12-27)35(42)36(43)34(22-28-13-7-4-8-14-28)41(37(40)44)24-30-16-10-18-32(20-30)26(2)39-46/h3-20,25-26,33-36,42-43H,21-24H2,1-2H3/t25?,26?,33-,34-,35+,36+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



The DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC


J Med Chem 41: 2019-28 (1998)


Article DOI: 10.1021/jm9704199
BindingDB Entry DOI: 10.7270/Q29K49B0
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50069033
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-(...)
Show SMILES CNc1[nH]nc2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5n[nH]c(NC)c5c4)C3=O)cc12
Show InChI InChI=1S/C37H40N8O3/c1-38-35-27-17-25(13-15-29(27)40-42-35)21-44-31(19-23-9-5-3-6-10-23)33(46)34(47)32(20-24-11-7-4-8-12-24)45(37(44)48)22-26-14-16-30-28(18-26)36(39-2)43-41-30/h3-18,31-34,46-47H,19-22H2,1-2H3,(H2,38,40,42)(H2,39,41,43)/t31-,32-,33+,34+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of HIV protease


Bioorg Med Chem Lett 8: 715-20 (1999)


Article DOI: 10.1016/s0960-894x(98)00118-8
BindingDB Entry DOI: 10.7270/Q2FQ9VRH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50054179
PNG
((4r,5r,6,7)-3,3-[[Tetrahydro-5,6-dihydroxy-2-oxo-4...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2cnccn2)C(=O)N(Cc2cccc(c2)C(=O)Nc2cnccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C43H40N8O5/c52-39-35(23-29-9-3-1-4-10-29)50(27-31-13-7-15-33(21-31)41(54)48-37-25-44-17-19-46-37)43(56)51(36(40(39)53)24-30-11-5-2-6-12-30)28-32-14-8-16-34(22-32)42(55)49-38-26-45-18-20-47-38/h1-22,25-26,35-36,39-40,52-53H,23-24,27-28H2,(H,46,48,54)(H,47,49,55)/t35-,36-,39+,40+/m1/s1
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0.0180n/an/an/an/an/an/an/an/a



Lindsley F. Kimball Research Institute of The New York Blood Center

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50053910
PNG
(4-Cyano-N-{3-[1-(4-hydroxy-2-oxo-2,5,6,7,8,9-hexah...)
Show SMILES CCC(c1cccc(NS(=O)(=O)c2ccc(cc2)C#N)c1)c1c(O)c2CCCCCc2oc1=O
Show InChI InChI=1S/C26H26N2O5S/c1-2-21(24-25(29)22-9-4-3-5-10-23(22)33-26(24)30)18-7-6-8-19(15-18)28-34(31,32)20-13-11-17(16-27)12-14-20/h6-8,11-15,21,28-29H,2-5,9-10H2,1H3
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0.0180n/an/an/an/an/an/an/an/a



Pharmacia and Upjohn

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards HIV protease was determined


J Med Chem 39: 4125-30 (1996)


Article DOI: 10.1021/jm960296c
BindingDB Entry DOI: 10.7270/Q2KH0MFB
More data for this
Ligand-Target Pair
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