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13 similar compounds to monomer 50065060

Compile data set for download or QSAR
Wt: 638.7
BDBM182
Wt: 575.7
BDBM50065066
Wt: 561.6
BDBM50065082
Wt: 613.7
BDBM50065083
Wt: 587.7
BDBM50064599
Wt: 482.5
BDBM50064601
Wt: 667.7
BDBM50082396
Wt: 705.7
BDBM50082398
Wt: 655.7
BDBM50082399
Wt: 652.7
BDBM50082400
Wt: 627.7
BDBM50082401
Wt: 667.7
BDBM50082402
Wt: 705.7
BDBM50082404

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 182,50065066,50065082,50065083,50064599,50064601,50082396,50082398,50082399,50082400,50082401,50082402,50082404   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM182
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(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0270 -15.0n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...


J Med Chem 39: 3514-25 (1996)


Article DOI: 10.1021/jm9602571
BindingDB Entry DOI: 10.7270/Q2ZW1J3M
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM182
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(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0270n/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)
BDBM182
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(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0270n/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)
BDBM182
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(c2)-c2cc[nH]n2)C(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O3/c46-37-35(23-27-9-3-1-4-10-27)44(25-29-13-7-15-31(21-29)33-17-19-40-42-33)39(48)45(36(38(37)47)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)34-18-20-41-43-34/h1-22,35-38,46-47H,23-26H2,(H,40,42)(H,41,43)/t35-,36-,37+,38+/m1/s1
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0.0270n/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)
BDBM50065082
PNG
((4R,5S,6S,7R)-1-(4-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1
Show InChI InChI=1S/C34H35N5O3/c35-28-14-11-25(12-15-28)21-38-30(18-23-7-3-1-4-8-23)32(40)33(41)31(19-24-9-5-2-6-10-24)39(34(38)42)22-26-13-16-29-27(17-26)20-36-37-29/h1-17,20,30-33,40-41H,18-19,21-22,35H2,(H,36,37)/t30-,31-,32+,33+/m1/s1
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0.0300n/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)
BDBM50064599
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)-c3cc[nH]n3)C2=O)c1
Show InChI InChI=1S/C36H37N5O3/c37-30-16-8-14-28(20-30)24-41-33(22-26-11-5-2-6-12-26)35(43)34(42)32(21-25-9-3-1-4-10-25)40(36(41)44)23-27-13-7-15-29(19-27)31-17-18-38-39-31/h1-20,32-35,42-43H,21-24,37H2,(H,38,39)/t32-,33-,34+,35+/m1/s1
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0.0350n/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)
BDBM50065083
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(c2)-c2nnc[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C36H35N7O3/c44-33-31(18-24-8-3-1-4-9-24)42(21-26-12-7-13-28(16-26)35-37-23-39-41-35)36(46)43(22-27-14-15-30-29(17-27)20-38-40-30)32(34(33)45)19-25-10-5-2-6-11-25/h1-17,20,23,31-34,44-45H,18-19,21-22H2,(H,38,40)(H,37,39,41)/t31-,32-,33+,34+/m1/s1
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0.0410n/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)
BDBM50065066
PNG
((4R,5S,6S,7R)-1-(3-Amino-4-methyl-benzyl)-4,7-dibe...)
Show SMILES Cc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1N
Show InChI InChI=1S/C35H37N5O3/c1-23-12-13-27(17-29(23)36)22-40-32(19-25-10-6-3-7-11-25)34(42)33(41)31(18-24-8-4-2-5-9-24)39(35(40)43)21-26-14-15-30-28(16-26)20-37-38-30/h2-17,20,31-34,41-42H,18-19,21-22,36H2,1H3,(H,37,38)/t31-,32-,33+,34+/m1/s1
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0.0500n/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)
BDBM50082401
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cc[nH]n5)c4c3)C2=O)c1
Show InChI InChI=1S/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/t32-,33-,35+,36+/m1/s1
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0.0580n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


Article DOI: 10.1016/s0960-894x(99)00564-8
BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082400
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-3-[3-(3-amino-phe...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccc(N)c5)c4c3)C2=O)c1
Show InChI InChI=1S/C40H40N6O3/c41-31-15-7-13-28(19-31)24-45-35(21-26-9-3-1-4-10-26)38(47)39(48)36(22-27-11-5-2-6-12-27)46(40(45)49)25-29-17-18-34-33(20-29)37(44-43-34)30-14-8-16-32(42)23-30/h1-20,23,35-36,38-39,47-48H,21-22,24-25,41-42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


Article DOI: 10.1016/s0960-894x(99)00564-8
BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082396
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES COc1cccc(c1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12
Show InChI InChI=1S/C41H41N5O4/c1-50-33-17-9-15-31(24-33)38-34-21-30(18-19-35(34)43-44-38)26-46-37(23-28-12-6-3-7-13-28)40(48)39(47)36(22-27-10-4-2-5-11-27)45(41(46)49)25-29-14-8-16-32(42)20-29/h2-21,24,36-37,39-40,47-48H,22-23,25-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1
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0.240n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


Article DOI: 10.1016/s0960-894x(99)00564-8
BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082398
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccc(cc5)C(F)(F)F)c4c3)C2=O)c1
Show InChI InChI=1S/C41H38F3N5O3/c42-41(43,44)31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)46-47-37)25-49-36(23-27-10-5-2-6-11-27)39(51)38(50)35(22-26-8-3-1-4-9-26)48(40(49)52)24-28-12-7-13-32(45)20-28/h1-21,35-36,38-39,50-51H,22-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1
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0.25n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


Article DOI: 10.1016/s0960-894x(99)00564-8
BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50064601
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-[3-(2H-...)
Show SMILES O[C@H]1[C@@H](Cc2ccccc2)NC(=O)N(Cc2cccc(c2)-c2cc[nH]n2)[C@H](Cc2ccccc2)[C@@H]1O
Show InChI InChI=1S/C29H30N4O3/c34-27-25(17-20-8-3-1-4-9-20)31-29(36)33(26(28(27)35)18-21-10-5-2-6-11-21)19-22-12-7-13-23(16-22)24-14-15-30-32-24/h1-16,25-28,34-35H,17-19H2,(H,30,32)(H,31,36)/t25-,26-,27+,28+/m1/s1
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0.260n/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)
BDBM50082402
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4cccc(N)c4)C3=O)cc12
Show InChI InChI=1S/C41H41N5O4/c1-50-33-18-16-31(17-19-33)38-34-22-30(15-20-35(34)43-44-38)26-46-37(24-28-11-6-3-7-12-28)40(48)39(47)36(23-27-9-4-2-5-10-27)45(41(46)49)25-29-13-8-14-32(42)21-29/h2-22,36-37,39-40,47-48H,23-26,42H2,1H3,(H,43,44)/t36-,37-,39+,40+/m1/s1
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0.260n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


Article DOI: 10.1016/s0960-894x(99)00564-8
BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082399
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-3-[3...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5ccc(F)cc5)c4c3)C2=O)c1
Show InChI InChI=1S/C40H38FN5O3/c41-31-17-15-30(16-18-31)37-33-21-29(14-19-34(33)43-44-37)25-46-36(23-27-10-5-2-6-11-27)39(48)38(47)35(22-26-8-3-1-4-9-26)45(40(46)49)24-28-12-7-13-32(42)20-28/h1-21,35-36,38-39,47-48H,22-25,42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


Article DOI: 10.1016/s0960-894x(99)00564-8
BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50082404
PNG
((4R,5S,6S,7R)-1-(3-Amino-benzyl)-4,7-dibenzyl-5,6-...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]nc(-c5cccc(c5)C(F)(F)F)c4c3)C2=O)c1
Show InChI InChI=1S/C41H38F3N5O3/c42-41(43,44)31-15-8-14-30(23-31)37-33-20-29(17-18-34(33)46-47-37)25-49-36(22-27-11-5-2-6-12-27)39(51)38(50)35(21-26-9-3-1-4-10-26)48(40(49)52)24-28-13-7-16-32(45)19-28/h1-20,23,35-36,38-39,50-51H,21-22,24-25,45H2,(H,46,47)/t35-,36-,38+,39+/m1/s1
PDB
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UniProtKB/TrEMBL

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Article
PubMed
0.610n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
Binding affinity for HIV -1 Protease


Bioorg Med Chem Lett 9: 3217-20 (1999)


Article DOI: 10.1016/s0960-894x(99)00564-8
BindingDB Entry DOI: 10.7270/Q2B27TG8
More data for this
Ligand-Target Pair