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Compile Data Set for Download or QSAR

Found 16 hits with Last Name = 'budt' and Initial = 'kh'   
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
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282499
PNG
(Bis-((R)-1-{(S)-3-methyl-2-[(S)-3-(2-methyl-propan...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(O)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C62H79N4O10PS2/c1-41(2)55(65-57(67)49(39-78(73,74)61(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)59(69)63-53(35-43-23-13-11-14-24-43)77(71,72)54(36-44-25-15-12-16-26-44)64-60(70)56(42(3)4)66-58(68)50(40-79(75,76)62(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-56H,35-40H2,1-10H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)(H,71,72)/t49-,50-,53+,54+,55+,56+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282499
PNG
(Bis-((R)-1-{(S)-3-methyl-2-[(S)-3-(2-methyl-propan...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(O)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C62H79N4O10PS2/c1-41(2)55(65-57(67)49(39-78(73,74)61(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)59(69)63-53(35-43-23-13-11-14-24-43)77(71,72)54(36-44-25-15-12-16-26-44)64-60(70)56(42(3)4)66-58(68)50(40-79(75,76)62(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-56H,35-40H2,1-10H3,(H,63,69)(H,64,70)(H,65,67)(H,66,68)(H,71,72)/t49-,50-,53+,54+,55+,56+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282495
PNG
(Bis-((R)-1-{(S)-3-methyl-2-[(S)-3-(2-methyl-propan...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(N)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C62H80N5O9PS2/c1-41(2)55(66-57(68)49(39-78(73,74)61(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)59(70)64-53(35-43-23-13-11-14-24-43)77(63,72)54(36-44-25-15-12-16-26-44)65-60(71)56(42(3)4)67-58(69)50(40-79(75,76)62(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-56H,35-40H2,1-10H3,(H2,63,72)(H,64,70)(H,65,71)(H,66,68)(H,67,69)/t49-,50-,53+,54+,55+,56+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282495
PNG
(Bis-((R)-1-{(S)-3-methyl-2-[(S)-3-(2-methyl-propan...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](Cc1ccccc1)P(N)(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C62H80N5O9PS2/c1-41(2)55(66-57(68)49(39-78(73,74)61(5,6)7)37-47-31-21-29-45-27-17-19-33-51(45)47)59(70)64-53(35-43-23-13-11-14-24-43)77(63,72)54(36-44-25-15-12-16-26-44)65-60(71)56(42(3)4)67-58(69)50(40-79(75,76)62(8,9)10)38-48-32-22-30-46-28-18-20-34-52(46)48/h11-34,41-42,49-50,53-56H,35-40H2,1-10H3,(H2,63,72)(H,64,70)(H,65,71)(H,66,68)(H,67,69)/t49-,50-,53+,54+,55+,56+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282500
PNG
(({(S)-3-Methyl-2-[2-((S)-2-methyl-propane-2-sulfon...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NCP(O)(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C48H67N4O10PS2/c1-31(2)41(51-43(53)37(27-64(59,60)47(5,6)7)25-35-21-15-19-33-17-11-13-23-39(33)35)45(55)49-29-63(57,58)30-50-46(56)42(32(3)4)52-44(54)38(28-65(61,62)48(8,9)10)26-36-22-16-20-34-18-12-14-24-40(34)36/h11-24,31-32,37-38,41-42H,25-30H2,1-10H3,(H,49,55)(H,50,56)(H,51,53)(H,52,54)(H,57,58)/t37-,38-,41+,42+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282496
PNG
(Bis-({(S)-3-methyl-2-[(S)-3-(2-methyl-propane-2-su...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NCP(N)(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C48H68N5O9PS2/c1-31(2)41(52-43(54)37(27-64(59,60)47(5,6)7)25-35-21-15-19-33-17-11-13-23-39(33)35)45(56)50-29-63(49,58)30-51-46(57)42(32(3)4)53-44(55)38(28-65(61,62)48(8,9)10)26-36-22-16-20-34-18-12-14-24-40(34)36/h11-24,31-32,37-38,41-42H,25-30H2,1-10H3,(H2,49,58)(H,50,56)(H,51,57)(H,52,54)(H,53,55)/t37-,38-,41+,42+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282498
PNG
(Bis-({(S)-3-methyl-2-[(S)-3-(2-methyl-propane-2-su...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)NCP(=O)(CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)NN
Show InChI InChI=1S/C48H69N6O9PS2/c1-31(2)41(52-43(55)37(27-65(60,61)47(5,6)7)25-35-21-15-19-33-17-11-13-23-39(33)35)45(57)50-29-64(59,54-49)30-51-46(58)42(32(3)4)53-44(56)38(28-66(62,63)48(8,9)10)26-36-22-16-20-34-18-12-14-24-40(34)36/h11-24,31-32,37-38,41-42H,25-30,49H2,1-10H3,(H,50,57)(H,51,58)(H,52,55)(H,53,56)(H,54,59)/t37-,38-,41+,42+/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283567
PNG
(4,6-Dibenzyl-5-hydroxy-1,3-bis-(4-hydroxymethyl-be...)
Show SMILES OCc1ccc(CN2C(Cc3ccccc3)P(O)(O)=C(Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C33H35N2O5P/c36-23-29-15-11-27(12-16-29)21-34-31(19-25-7-3-1-4-8-25)41(39,40)32(20-26-9-5-2-6-10-26)35(33(34)38)22-28-13-17-30(24-37)18-14-28/h1-18,31,36-37,39-40H,19-24H2
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n/an/a 240n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283571
PNG
(4,6-Dibenzyl-5-hydroxy-1,3-bis-naphthalen-2-ylmeth...)
Show SMILES OP1(O)=C(Cc2ccccc2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)C1Cc1ccccc1
Show InChI InChI=1S/C39H35N2O3P/c42-39-40(27-31-19-21-33-15-7-9-17-35(33)23-31)37(25-29-11-3-1-4-12-29)45(43,44)38(26-30-13-5-2-6-14-30)41(39)28-32-20-22-34-16-8-10-18-36(34)24-32/h1-24,37,43-44H,25-28H2
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283569
PNG
(4,6-Dibenzyl-1,3-bis-(4-bromomethyl-benzyl)-5-hydr...)
Show SMILES OP1(O)=C(Cc2ccccc2)N(Cc2ccc(CBr)cc2)C(=O)N(Cc2ccc(CBr)cc2)C1Cc1ccccc1
Show InChI InChI=1S/C33H33Br2N2O3P/c34-21-27-11-15-29(16-12-27)23-36-31(19-25-7-3-1-4-8-25)41(39,40)32(20-26-9-5-2-6-10-26)37(33(36)38)24-30-17-13-28(22-35)14-18-30/h1-18,31,39-40H,19-24H2
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n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50282497
PNG
(Bis-({(S)-3-methyl-2-[(S)-3-(2-methyl-propane-2-su...)
Show SMILES COP(=O)(CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C)CNC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(C)C
Show InChI InChI=1S/C49H69N4O10PS2/c1-32(2)42(52-44(54)38(28-65(59,60)48(5,6)7)26-36-22-16-20-34-18-12-14-24-40(34)36)46(56)50-30-64(58,63-11)31-51-47(57)43(33(3)4)53-45(55)39(29-66(61,62)49(8,9)10)27-37-23-17-21-35-19-13-15-25-41(35)37/h12-25,32-33,38-39,42-43H,26-31H2,1-11H3,(H,50,56)(H,51,57)(H,52,54)(H,53,55)/t38-,39-,42+,43+/m1/s1
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n/an/a 950n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity if the compound was determined against HIV protease


Bioorg Med Chem Lett 4: 1191-1194 (1994)


Article DOI: 10.1016/S0960-894X(01)80327-9
BindingDB Entry DOI: 10.7270/Q28G8KM2
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283567
PNG
(4,6-Dibenzyl-5-hydroxy-1,3-bis-(4-hydroxymethyl-be...)
Show SMILES OCc1ccc(CN2C(Cc3ccccc3)P(O)(O)=C(Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C33H35N2O5P/c36-23-29-15-11-27(12-16-29)21-34-31(19-25-7-3-1-4-8-25)41(39,40)32(20-26-9-5-2-6-10-26)35(33(34)38)22-28-13-17-30(24-37)18-14-28/h1-18,31,36-37,39-40H,19-24H2
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n/an/a 4.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283569
PNG
(4,6-Dibenzyl-1,3-bis-(4-bromomethyl-benzyl)-5-hydr...)
Show SMILES OP1(O)=C(Cc2ccccc2)N(Cc2ccc(CBr)cc2)C(=O)N(Cc2ccc(CBr)cc2)C1Cc1ccccc1
Show InChI InChI=1S/C33H33Br2N2O3P/c34-21-27-11-15-29(16-12-27)23-36-31(19-25-7-3-1-4-8-25)41(39,40)32(20-26-9-5-2-6-10-26)37(33(36)38)24-30-17-13-28(22-35)14-18-30/h1-18,31,39-40H,19-24H2
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n/an/a 1.80E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283568
PNG
(1,3,4,6-Tetrabenzyl-5-hydroxy-5-oxo-5lambda*5*-[1,...)
Show SMILES OP1(O)=C(Cc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1Cc1ccccc1
Show InChI InChI=1S/C31H31N2O3P/c34-31-32(23-27-17-9-3-10-18-27)29(21-25-13-5-1-6-14-25)37(35,36)30(22-26-15-7-2-8-16-26)33(31)24-28-19-11-4-12-20-28/h1-20,29,35-36H,21-24H2
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n/an/a 2.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283570
PNG
(4,6-Dibenzyl-5-hydroxy-5-oxo-5lambda*5*-[1,3,5]dia...)
Show SMILES OC1NC(Cc2ccccc2)=P(O)(O)C(Cc2ccccc2)=N1 |c:23|
Show InChI InChI=1S/C17H19N2O3P/c20-17-18-15(11-13-7-3-1-4-8-13)23(21,22)16(19-17)12-14-9-5-2-6-10-14/h1-10,17-18,20-22H,11-12H2
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UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair
Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)
BDBM50283570
PNG
(4,6-Dibenzyl-5-hydroxy-5-oxo-5lambda*5*-[1,3,5]dia...)
Show SMILES OC1NC(Cc2ccccc2)=P(O)(O)C(Cc2ccccc2)=N1 |c:23|
Show InChI InChI=1S/C17H19N2O3P/c20-17-18-15(11-13-7-3-1-4-8-13)23(21,22)16(19-17)12-14-9-5-2-6-10-14/h1-10,17-18,20-22H,11-12H2
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
n/an/a>1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against HIV-1 protease


Bioorg Med Chem Lett 4: 2601-2604 (1994)


Article DOI: 10.1016/S0960-894X(01)80292-4
BindingDB Entry DOI: 10.7270/Q26973H6
More data for this
Ligand-Target Pair