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Compile Data Set for Download or QSAR

Found 78 hits with Last Name = 'kitchin' and Initial = 'j'   
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)
BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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n/an/a 0.900n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM591
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C48H58N8O6S2/c1-47(2)39(55-45(63-47)37(41(59)51-29-33-21-13-7-14-22-33)53-35(57)27-31-17-9-5-10-18-31)43(61)49-25-26-50-44(62)40-48(3,4)64-46(56-40)38(42(60)52-30-34-23-15-8-16-24-34)54-36(58)28-32-19-11-6-12-20-32/h5-24,37-40,45-46,55-56H,25-30H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t37-,38-,39+,40+,45-,46-/m1/s1
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Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM658
PNG
((3R,4R)-N-(1H-1,3-benzodiazol-2-yl)-4-{[(2R,4S)-2-...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)Nc2nc3ccccc3[nH]2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C41H45N7O5S/c1-41(2)36(48-39(54-41)35(37(52)42-25-28-18-10-5-11-19-28)46-33(50)23-27-16-8-4-9-17-27)38(53)43-31(22-26-14-6-3-7-15-26)32(49)24-34(51)47-40-44-29-20-12-13-21-30(29)45-40/h3-21,31-32,35-36,39,48-49H,22-25H2,1-2H3,(H,42,52)(H,43,53)(H,46,50)(H2,44,45,47,51)/t31-,32-,35-,36+,39-/m1/s1
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n/an/a 3.80n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM656
PNG
((3R,4R)-N-benzyl-4-{[(2R,4S)-2-[(R)-(benzylcarbamo...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C41H47N5O5S/c1-41(2)37(39(51)44-32(23-28-15-7-3-8-16-28)33(47)25-34(48)42-26-30-19-11-5-12-20-30)46-40(52-41)36(38(50)43-27-31-21-13-6-14-22-31)45-35(49)24-29-17-9-4-10-18-29/h3-22,32-33,36-37,40,46-47H,23-27H2,1-2H3,(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t32-,33-,36-,37+,40-/m1/s1
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n/an/a 4.60n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM590
PNG
((2R,4S)-2-[(R)-(ethylcarbamoyl)(1-phenylacetamido)...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCC |r|
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM636
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCC(O)CNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)50-27-33-21-13-7-14-22-33)54-36(59)25-31-17-9-5-10-18-31)44(63)52-29-35(58)30-53-45(64)41-49(3,4)66-47(57-41)39(43(62)51-28-34-23-15-8-16-24-34)55-37(60)26-32-19-11-6-12-20-32/h5-24,35,38-41,46-47,56-58H,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,59)(H,55,60)/t38-,39-,40+,41+,46-,47-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM636
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCC(O)CNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)50-27-33-21-13-7-14-22-33)54-36(59)25-31-17-9-5-10-18-31)44(63)52-29-35(58)30-53-45(64)41-49(3,4)66-47(57-41)39(43(62)51-28-34-23-15-8-16-24-34)55-37(60)26-32-19-11-6-12-20-32/h5-24,35,38-41,46-47,56-58H,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,59)(H,55,60)/t38-,39-,40+,41+,46-,47-/m1/s1
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n/an/a 5n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037825
PNG
(1N-ethyl-2-benzylcarboxamido-2-[4-{2-[2-benzylcarb...)
Show SMILES CCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28?,29+,30+,35-,36-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM636
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCC(O)CNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C49H60N8O7S2/c1-48(2)40(56-46(65-48)38(42(61)50-27-33-21-13-7-14-22-33)54-36(59)25-31-17-9-5-10-18-31)44(63)52-29-35(58)30-53-45(64)41-49(3,4)66-47(57-41)39(43(62)51-28-34-23-15-8-16-24-34)55-37(60)26-32-19-11-6-12-20-32/h5-24,35,38-41,46-47,56-58H,25-30H2,1-4H3,(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,59)(H,55,60)/t38-,39-,40+,41+,46-,47-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50281566
PNG
(1N-propyl-2-benzylcarboxamido-2-[4-[2-[2-benzylcar...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)N(C)CCN(C)C(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C41H60N8O6S2/c1-9-21-43-35(53)31(45-29(51)25-27-19-15-12-16-20-27)37-47-33(41(5,6)57-37)39(55)49(8)23-22-48(7)38(54)32-40(3,4)56-36(46-32)30(34(52)42-10-2)44-28(50)24-26-17-13-11-14-18-26/h11-20,30-33,36-37,46-47H,9-10,21-25H2,1-8H3,(H,42,52)(H,43,53)(H,44,50)(H,45,51)/t30-,31-,32+,33+,36-,37-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
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 [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
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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n/an/a 11n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50281571
PNG
(1N-benzyl-2-[4-[4-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NC[C@H](O)[C@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C50H62N8O8S2/c1-49(2)41(57-47(67-49)39(43(63)51-27-33-21-13-7-14-22-33)55-37(61)25-31-17-9-5-10-18-31)45(65)53-29-35(59)36(60)30-54-46(66)42-50(3,4)68-48(58-42)40(44(64)52-28-34-23-15-8-16-24-34)56-38(62)26-32-19-11-6-12-20-32/h5-24,35-36,39-42,47-48,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t35-,36+,39-,40-,41+,42+,47-,48-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50281568
PNG
(1N-benzyl-2-[4-[4-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NC[C@@H](O)[C@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C50H62N8O8S2/c1-49(2)41(57-47(67-49)39(43(63)51-27-33-21-13-7-14-22-33)55-37(61)25-31-17-9-5-10-18-31)45(65)53-29-35(59)36(60)30-54-46(66)42-50(3,4)68-48(58-42)40(44(64)52-28-34-23-15-8-16-24-34)56-38(62)26-32-19-11-6-12-20-32/h5-24,35-36,39-42,47-48,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t35-,36-,39-,40-,41+,42+,47-,48-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037842
PNG
(4N-(tert-butyl)-3-{3-[2-benzylcarbamoyl(benzylcarb...)
Show SMILES CC(C)(C)NC(=O)[C@H]1N(CC(O)CNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)CSC1(C)C
Show InChI InChI=1S/C36H52N6O5S2/c1-34(2,3)41-32(47)29-36(6,7)48-22-42(29)21-25(43)20-38-31(46)28-35(4,5)49-33(40-28)27(30(45)37-19-24-16-12-9-13-17-24)39-26(44)18-23-14-10-8-11-15-23/h8-17,25,27-29,33,40,43H,18-22H2,1-7H3,(H,37,45)(H,38,46)(H,39,44)(H,41,47)/t25?,27-,28+,29-,33-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037817
PNG
((3S,4aS,8aS)-2-[(S)-3-({(2R,4S)-2-[Benzylcarbamoyl...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H58N6O5S/c1-39(2,3)45-35(49)31-21-28-18-12-13-19-29(28)24-46(31)25-30(47)23-42-37(51)34-40(4,5)52-38(44-34)33(36(50)41-22-27-16-10-7-11-17-27)43-32(48)20-26-14-8-6-9-15-26/h6-11,14-17,28-31,33-34,38,44,47H,12-13,18-25H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t28-,29+,30-,31-,33?,34-,38+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037832
PNG
((3S,4aS,8aS)-2-[(S)-3-({(2R,4S)-2-[Carbamoyl-((S)-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C33H52N6O5S/c1-32(2,3)38-29(43)24-16-21-13-9-10-14-22(21)18-39(24)19-23(40)17-35-30(44)27-33(4,5)45-31(37-27)26(28(34)42)36-25(41)15-20-11-7-6-8-12-20/h6-8,11-12,21-24,26-27,31,37,40H,9-10,13-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,41)(H,38,43)/t21-,22+,23-,24-,26?,27-,31+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50281567
PNG
(1N-propyl-2-benzylcarboxamido-2-[4-{2-[2-benzylcar...)
Show SMILES CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(CO)NC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1S/C40H58N8O7S2/c1-7-19-42-34(53)30(46-28(51)21-25-17-13-10-14-18-25)38-47-31(39(3,4)56-38)35(54)43-22-26(23-49)44-36(55)32-40(5,6)57-37(48-32)29(33(52)41-8-2)45-27(50)20-24-15-11-9-12-16-24/h9-18,26,29-32,37-38,47-49H,7-8,19-23H2,1-6H3,(H,41,52)(H,42,53)(H,43,54)(H,44,55)(H,45,50)(H,46,51)/t26?,29-,30-,31+,32+,37-,38-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037833
PNG
((3S,4aS,8aS)-2-[(S)-3-({(2R,4S)-2-[(4-Dimethylamin...)
Show SMILES CN(C)c1ccc(CNC(=O)C(NC(=O)Cc2ccccc2)[C@@H]2N[C@@H](C(=O)NC[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)C(C)(C)S2)cc1
Show InChI InChI=1S/C42H63N7O5S/c1-41(2,3)47-37(52)33-22-29-15-11-12-16-30(29)25-49(33)26-32(50)24-44-39(54)36-42(4,5)55-40(46-36)35(45-34(51)21-27-13-9-8-10-14-27)38(53)43-23-28-17-19-31(20-18-28)48(6)7/h8-10,13-14,17-20,29-30,32-33,35-36,40,46,50H,11-12,15-16,21-26H2,1-7H3,(H,43,53)(H,44,54)(H,45,51)(H,47,52)/t29-,30+,32-,33-,35?,36-,40+/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50282003
PNG
((2R,4S)-2-((R)-Benzylcarbamoyl-phenylacetylamino-m...)
Show SMILES CC(C)CN1CC(O)(CNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C37H54N6O5S/c1-24(2)21-43-23-37(48,19-27(43)31(45)42-35(3,4)5)22-39-33(47)30-36(6,7)49-34(41-30)29(32(46)38-20-26-16-12-9-13-17-26)40-28(44)18-25-14-10-8-11-15-25/h8-17,24,27,29-30,34,41,48H,18-23H2,1-7H3,(H,38,46)(H,39,47)(H,40,44)(H,42,45)/t27-,29+,30-,34+,37?/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 proteinase


Bioorg Med Chem Lett 3: 1485-1491 (1993)


Article DOI: 10.1016/S0960-894X(00)80004-9
BindingDB Entry DOI: 10.7270/Q2NV9J5D
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037819
PNG
((3S,4aS,8aS)-2-[3-({(2R,4S)-2-[Ethylcarbamoyl-((S)...)
Show SMILES CCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1
Show InChI InChI=1S/C35H56N6O5S/c1-7-36-31(45)28(38-27(43)17-22-13-9-8-10-14-22)33-39-29(35(5,6)47-33)32(46)37-19-25(42)21-41-20-24-16-12-11-15-23(24)18-26(41)30(44)40-34(2,3)4/h8-10,13-14,23-26,28-29,33,39,42H,7,11-12,15-21H2,1-6H3,(H,36,45)(H,37,46)(H,38,43)(H,40,44)/t23-,24+,25?,26-,28?,29-,33+/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50281569
PNG
(1N-benzyl-2-[4-[4-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NC[C@H](O)[C@@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C50H62N8O8S2/c1-49(2)41(57-47(67-49)39(43(63)51-27-33-21-13-7-14-22-33)55-37(61)25-31-17-9-5-10-18-31)45(65)53-29-35(59)36(60)30-54-46(66)42-50(3,4)68-48(58-42)40(44(64)52-28-34-23-15-8-16-24-34)56-38(62)26-32-19-11-6-12-20-32/h5-24,35-36,39-42,47-48,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t35-,36-,39+,40+,41-,42-,47+,48+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037824
PNG
(CHEMBL122641 | {(2R,4S)-4-[(S)-3-((3S,4aS,8aS)-3-t...)
Show SMILES COC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NC[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1
Show InChI InChI=1S/C34H53N5O6S/c1-33(2,3)38-29(42)25-17-22-14-10-11-15-23(22)19-39(25)20-24(40)18-35-30(43)28-34(4,5)46-31(37-28)27(32(44)45-6)36-26(41)16-21-12-8-7-9-13-21/h7-9,12-13,22-25,27-28,31,37,40H,10-11,14-20H2,1-6H3,(H,35,43)(H,36,41)(H,38,42)/t22-,23+,24-,25-,27?,28-,31+/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50407257
PNG
(CHEMBL2112601)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C42H55N7O7S/c1-41(2,3)47-36(52)32-27-49(40(55)56-31-19-13-8-14-20-31)22-21-48(32)26-30(50)25-44-38(54)35-42(4,5)57-39(46-35)34(37(53)43-24-29-17-11-7-12-18-29)45-33(51)23-28-15-9-6-10-16-28/h6-20,30,32,34-35,39,46,50H,21-27H2,1-5H3,(H,43,53)(H,44,54)(H,45,51)(H,47,52)/t30-,32-,34?,35-,39+/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM654
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCC(C)C)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C38H49N5O5S/c1-25(2)23-39-31(45)22-30(44)29(20-26-14-8-5-9-15-26)41-36(48)34-38(3,4)49-37(43-34)33(35(47)40-24-28-18-12-7-13-19-28)42-32(46)21-27-16-10-6-11-17-27/h5-19,25,29-30,33-34,37,43-44H,20-24H2,1-4H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t29-,30-,33-,34+,37-/m1/s1
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n/an/a 69n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50282004
PNG
((2R,4R)-2-((R)-Benzylcarbamoyl-phenylacetylamino-m...)
Show SMILES CC(C)CN1CC(O)(CNC(=O)[C@H]2N[C@H](SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C37H54N6O5S/c1-24(2)21-43-23-37(48,19-27(43)31(45)42-35(3,4)5)22-39-33(47)30-36(6,7)49-34(41-30)29(32(46)38-20-26-16-12-9-13-17-26)40-28(44)18-25-14-10-8-11-15-25/h8-17,24,27,29-30,34,41,48H,18-23H2,1-7H3,(H,38,46)(H,39,47)(H,40,44)(H,42,45)/t27-,29+,30+,34+,37?/m0/s1
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n/an/a 70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV-1 proteinase


Bioorg Med Chem Lett 3: 1485-1491 (1993)


Article DOI: 10.1016/S0960-894X(00)80004-9
BindingDB Entry DOI: 10.7270/Q2NV9J5D
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM652
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(N)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C34H41N5O5S/c1-34(2)30(32(44)37-25(26(40)20-27(35)41)18-22-12-6-3-7-13-22)39-33(45-34)29(31(43)36-21-24-16-10-5-11-17-24)38-28(42)19-23-14-8-4-9-15-23/h3-17,25-26,29-30,33,39-40H,18-21H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,42)/t25-,26-,29-,30+,33-/m1/s1
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n/an/a 82n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50407258
PNG
(CHEMBL2111802)
Show SMILES CC(C)(C)NC(=O)[C@H]1CN(CCN1C[C@@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)C(=O)Oc1ccccc1
Show InChI InChI=1S/C42H55N7O7S/c1-41(2,3)47-36(52)32-27-49(40(55)56-31-19-13-8-14-20-31)22-21-48(32)26-30(50)25-44-38(54)35-42(4,5)57-39(46-35)34(37(53)43-24-29-17-11-7-12-18-29)45-33(51)23-28-15-9-6-10-16-28/h6-20,30,32,34-35,39,46,50H,21-27H2,1-5H3,(H,43,53)(H,44,54)(H,45,51)(H,47,52)/t30-,32+,34?,35-,39+/m0/s1
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n/an/a 82n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037828
PNG
((3S,4aS,8aS)-2-[3-({(2R,4S)-2-[Heptylcarbamoyl-((S...)
Show SMILES CCCCCCCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)C(C)(C)S1
Show InChI InChI=1S/C40H66N6O5S/c1-7-8-9-10-16-21-41-36(50)33(43-32(48)22-27-17-12-11-13-18-27)38-44-34(40(5,6)52-38)37(51)42-24-30(47)26-46-25-29-20-15-14-19-28(29)23-31(46)35(49)45-39(2,3)4/h11-13,17-18,28-31,33-34,38,44,47H,7-10,14-16,19-26H2,1-6H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t28-,29+,30?,31-,33?,34-,38+/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037835
PNG
(3-[(R)-3-({(2R,4S)-2-[Benzylcarbamoyl-((S)-phenyla...)
Show SMILES CC(C)(C)NC(=O)C1N(C[C@H](O)CNC(=O)[C@@H]2N[C@H](SC2(C)C)C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)SC1(C)C
Show InChI InChI=1S/C38H56N6O5S2/c1-35(2,3)43-33(49)30-37(6,7)51-38(8,9)44(30)23-26(45)22-40-32(48)29-36(4,5)50-34(42-29)28(31(47)39-21-25-18-14-11-15-19-25)41-27(46)20-24-16-12-10-13-17-24/h10-19,26,28-30,34,42,45H,20-23H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,43,49)/t26-,28?,29+,30?,34-/m1/s1
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n/an/a 93n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037818
PNG
(2-(3-{[5,5-Dimethyl-2-({2-[5-(2-oxo-hexahydro-thie...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Show InChI InChI=1S/C45H71N9O7S2/c1-44(2,3)53-39(58)32-22-28-15-9-10-16-29(28)24-54(32)25-30(55)23-48-41(60)38-45(4,5)63-42(52-38)37(50-35(57)21-27-13-7-6-8-14-27)40(59)47-20-19-46-34(56)18-12-11-17-33-36-31(26-62-33)49-43(61)51-36/h6-8,13-14,28-33,36-38,42,52,55H,9-12,15-26H2,1-5H3,(H,46,56)(H,47,59)(H,48,60)(H,50,57)(H,53,58)(H2,49,51,61)/t28-,29+,30?,31-,32-,33-,36-,37?,38-,42+/m0/s1
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Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM640
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C32H38N4O4S/c1-32(2)28(30(40)34-25(21-37)18-22-12-6-3-7-13-22)36-31(41-32)27(29(39)33-20-24-16-10-5-11-17-24)35-26(38)19-23-14-8-4-9-15-23/h3-17,25,27-28,31,36-37H,18-21H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t25-,27-,28+,31-/m1/s1
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n/an/a 150n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037827
PNG
(CHEMBL125827 | {2-[2-{(2R,4S)-4-[3-((3S,4aS,8aS)-3...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C40H65N7O7S/c1-38(2,3)46-33(50)29-21-26-16-12-13-17-27(26)23-47(29)24-28(48)22-43-35(52)32-40(7,8)55-36(45-32)31(44-30(49)20-25-14-10-9-11-15-25)34(51)41-18-19-42-37(53)54-39(4,5)6/h9-11,14-15,26-29,31-32,36,45,48H,12-13,16-24H2,1-8H3,(H,41,51)(H,42,53)(H,43,52)(H,44,49)(H,46,50)/t26-,27+,28?,29-,31?,32-,36+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037841
PNG
((3S,4aS,8aS)-2-[(R)-3-({(2R,4S)-2-[Benzylcarbamoyl...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C40H58N6O5S/c1-39(2,3)45-35(49)31-21-28-18-12-13-19-29(28)24-46(31)25-30(47)23-42-37(51)34-40(4,5)52-38(44-34)33(36(50)41-22-27-16-10-7-11-17-27)43-32(48)20-26-14-8-6-9-15-26/h6-11,14-17,28-31,33-34,38,44,47H,12-13,18-25H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t28-,29+,30+,31-,33?,34-,38+/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM660
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)N[C@H](CO)c2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/t32-,33-,34-,37-,38+,41-/m1/s1
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n/an/a 170n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM661
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)N[C@@H](CO)Cc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C43H51N5O6S/c1-43(2)39(48-42(55-43)38(40(53)44-27-32-21-13-6-14-22-32)47-36(51)25-31-19-11-5-12-20-31)41(54)46-34(24-30-17-9-4-10-18-30)35(50)26-37(52)45-33(28-49)23-29-15-7-3-8-16-29/h3-22,33-35,38-39,42,48-50H,23-28H2,1-2H3,(H,44,53)(H,45,52)(H,46,54)(H,47,51)/t33-,34-,35-,38-,39+,42-/m1/s1
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n/an/a 170n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037822
PNG
(3-[(S)-3-({(2R,4S)-2-[Benzylcarbamoyl-((S)-phenyla...)
Show SMILES CC(C)(C)NC(=O)C1N(C[C@@H](O)CNC(=O)[C@@H]2N[C@H](SC2(C)C)C(NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)SC1(C)C
Show InChI InChI=1S/C38H56N6O5S2/c1-35(2,3)43-33(49)30-37(6,7)51-38(8,9)44(30)23-26(45)22-40-32(48)29-36(4,5)50-34(42-29)28(31(47)39-21-25-18-14-11-15-19-25)41-27(46)20-24-16-12-10-13-17-24/h10-19,26,28-30,34,42,45H,20-23H2,1-9H3,(H,39,47)(H,40,48)(H,41,46)(H,43,49)/t26-,28?,29-,30?,34+/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM659
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)N[C@@H](CO)c2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C42H49N5O6S/c1-42(2)38(47-41(54-42)37(39(52)43-26-30-19-11-5-12-20-30)46-35(50)24-29-17-9-4-10-18-29)40(53)45-32(23-28-15-7-3-8-16-28)34(49)25-36(51)44-33(27-48)31-21-13-6-14-22-31/h3-22,32-34,37-38,41,47-49H,23-27H2,1-2H3,(H,43,52)(H,44,51)(H,45,53)(H,46,50)/t32-,33+,34-,37-,38+,41-/m1/s1
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n/an/a 190n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM662
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)N[C@H](CO)Cc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C43H51N5O6S/c1-43(2)39(48-42(55-43)38(40(53)44-27-32-21-13-6-14-22-32)47-36(51)25-31-19-11-5-12-20-31)41(54)46-34(24-30-17-9-4-10-18-30)35(50)26-37(52)45-33(28-49)23-29-15-7-3-8-16-29/h3-22,33-35,38-39,42,48-50H,23-28H2,1-2H3,(H,44,53)(H,45,52)(H,46,54)(H,47,51)/t33-,34+,35+,38+,39-,42+/m0/s1
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n/an/a 220n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM646
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NC(CO)CCCC)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C29H40N4O4S/c1-4-5-16-22(19-34)31-27(37)25-29(2,3)38-28(33-25)24(26(36)30-18-21-14-10-7-11-15-21)32-23(35)17-20-12-8-6-9-13-20/h6-15,22,24-25,28,33-34H,4-5,16-19H2,1-3H3,(H,30,36)(H,31,37)(H,32,35)/t22?,24-,25+,28-/m1/s1
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n/an/a 250n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM663
PNG
((3R,4R)-4-{[(2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phe...)
Show SMILES [H][C@]1(N[C@@H](C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCCc2ncc[nH]2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C39H47N7O5S/c1-39(2)35(37(51)44-29(22-26-12-6-3-7-13-26)30(47)24-32(48)42-19-18-31-40-20-21-41-31)46-38(52-39)34(36(50)43-25-28-16-10-5-11-17-28)45-33(49)23-27-14-8-4-9-15-27/h3-17,20-21,29-30,34-35,38,46-47H,18-19,22-25H2,1-2H3,(H,40,41)(H,42,48)(H,43,50)(H,44,51)(H,45,49)/t29-,30-,34-,35+,38-/m1/s1
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n/an/a 300n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037834
PNG
((3S,4aS,8aS)-2-[(R)-3-({(2R,4S)-2-[(Cyclohexylmeth...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCC1CCCCC1
Show InChI InChI=1S/C40H64N6O5S/c1-39(2,3)45-35(49)31-21-28-18-12-13-19-29(28)24-46(31)25-30(47)23-42-37(51)34-40(4,5)52-38(44-34)33(36(50)41-22-27-16-10-7-11-17-27)43-32(48)20-26-14-8-6-9-15-26/h6,8-9,14-15,27-31,33-34,38,44,47H,7,10-13,16-25H2,1-5H3,(H,41,50)(H,42,51)(H,43,48)(H,45,49)/t28-,29+,30+,31-,33?,34-,38+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037830
PNG
((2R,4S)-2-[Benzylcarbamoyl-((S)-phenylacetylamino)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CSCN1CC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C34H48N6O5S2/c1-33(2,3)39-29(43)25-20-46-21-40(25)19-24(41)18-36-31(45)28-34(4,5)47-32(38-28)27(30(44)35-17-23-14-10-7-11-15-23)37-26(42)16-22-12-8-6-9-13-22/h6-15,24-25,27-28,32,38,41H,16-21H2,1-5H3,(H,35,44)(H,36,45)(H,37,42)(H,39,43)/t24?,25-,27?,28-,32+/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50281570
PNG
(1N-benzyl-2-[4-{4-[2-benzylcarbamoyl(benzylcarboxa...)
Show SMILES CC1(C)S[C@@H](N[C@H]1C(=O)NCCCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C50H62N8O6S2/c1-49(2)41(57-47(65-49)39(43(61)53-31-35-23-13-7-14-24-35)55-37(59)29-33-19-9-5-10-20-33)45(63)51-27-17-18-28-52-46(64)42-50(3,4)66-48(58-42)40(44(62)54-32-36-25-15-8-16-26-36)56-38(60)30-34-21-11-6-12-22-34/h5-16,19-26,39-42,47-48,57-58H,17-18,27-32H2,1-4H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t39-,40-,41+,42+,47-,48-/m1/s1
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n/an/a 530n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM647
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NC(CO)C(C)CC)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C29H40N4O4S/c1-5-19(2)22(18-34)31-27(37)25-29(3,4)38-28(33-25)24(26(36)30-17-21-14-10-7-11-15-21)32-23(35)16-20-12-8-6-9-13-20/h6-15,19,22,24-25,28,33-34H,5,16-18H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t19?,22?,24-,25+,28-/m1/s1
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n/an/a>540n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM635
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39-,40+,41+,46-,47-/m1/s1
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n/an/a 540n/an/an/an/a6.037



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3129-36 (1993)


Article DOI: 10.1021/jm960083n
BindingDB Entry DOI: 10.7270/Q20P0X6C
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM635
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39-,40+,41+,46-,47-/m1/s1
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n/an/a 540n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity


Bioorg Med Chem Lett 3: 503-508 (1993)


Article DOI: 10.1016/S0960-894X(01)81216-6
BindingDB Entry DOI: 10.7270/Q2GH9HXV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM635
PNG
((2R,4S)-2-[(R)-(benzylcarbamoyl)(1-phenylacetamido...)
Show SMILES [H][C@]1(N[C@@H](C(=O)NCCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C49H60N8O6S2/c1-48(2)40(56-46(64-48)38(42(60)52-30-34-22-13-7-14-23-34)54-36(58)28-32-18-9-5-10-19-32)44(62)50-26-17-27-51-45(63)41-49(3,4)65-47(57-41)39(43(61)53-31-35-24-15-8-16-25-35)55-37(59)29-33-20-11-6-12-21-33/h5-16,18-25,38-41,46-47,56-57H,17,26-31H2,1-4H3,(H,50,62)(H,51,63)(H,52,60)(H,53,61)(H,54,58)(H,55,59)/t38-,39-,40+,41+,46-,47-/m1/s1
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n/an/a 540n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037836
PNG
((2R,4S)-2-[Benzylcarbamoyl-((S)-phenylacetylamino)...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1CC(O)CNC(=O)[C@@H]1N[C@H](SC1(C)C)C(NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1)OCc1ccccc1
Show InChI InChI=1S/C42H56N6O6S/c1-41(2,3)47-37(51)33-22-32(54-27-30-19-13-8-14-20-30)26-48(33)25-31(49)24-44-39(53)36-42(4,5)55-40(46-36)35(38(52)43-23-29-17-11-7-12-18-29)45-34(50)21-28-15-9-6-10-16-28/h6-20,31-33,35-36,40,46,49H,21-27H2,1-5H3,(H,43,52)(H,44,53)(H,45,50)(H,47,51)/t31?,32-,33-,35?,36-,40+/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50037839
PNG
((2R,4S)-2-[Ethylcarbamoyl-((S)-phenylacetylamino)-...)
Show SMILES CCNC(=O)C(NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(O)CN(C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1
Show InChI InChI=1S/C35H58N6O5S/c1-8-36-31(45)28(38-27(43)20-24-17-13-10-14-18-24)33-39-29(35(5,6)47-33)32(46)37-21-25(42)22-41(7)26(30(44)40-34(2,3)4)19-23-15-11-9-12-16-23/h10,13-14,17-18,23,25-26,28-29,33,39,42H,8-9,11-12,15-16,19-22H2,1-7H3,(H,36,45)(H,37,46)(H,38,43)(H,40,44)/t25?,26-,28?,29-,33+/m0/s1
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n/an/a 710n/an/an/an/an/an/a



Glaxo Research and Development Limited

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against HIV proteinase


J Med Chem 37: 3707-16 (1994)


BindingDB Entry DOI: 10.7270/Q2V40T88
More data for this
Ligand-Target Pair
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