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Compile Data Set for Download or QSAR

Found 230 hits with Last Name = 'lam' and Initial = 'gn'   
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)
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
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<0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL




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)
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)
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)
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)
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
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)
BDBM50288430
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(Cc2ccc3c[nH]nc3c2)C(=O)N(Cc2ccc3c[nH]nc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-27-19-36-38-29(27)15-25)35(44)41(22-26-12-14-28-20-37-39-30(28)16-26)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)
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)
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)
BDBM50065086
PNG
(5-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...)
Show SMILES NC(=O)c1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F
Show InChI InChI=1S/C35H34FN5O4/c36-28-13-11-25(16-27(28)34(37)44)21-41-31(18-23-9-5-2-6-10-23)33(43)32(42)30(17-22-7-3-1-4-8-22)40(35(41)45)20-24-12-14-29-26(15-24)19-38-39-29/h1-16,19,30-33,42-43H,17-18,20-21H2,(H2,37,44)(H,38,39)/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)
BDBM50065089
PNG
((4R,5R,6R)-Tetrahydro-1,3-bis[(3-benzamide oxime)-...)
Show SMILES ONC(=N)c1cccc(CN2[C@H](CCc3ccccc3)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1
Show InChI InChI=1S/C35H38N6O4/c36-33(38-44)28-15-7-13-26(19-28)22-40-30(18-17-24-9-3-1-4-10-24)32(42)31(21-25-11-5-2-6-12-25)41(35(40)43)23-27-14-8-16-29(20-27)34(37)39-45/h1-16,19-20,30-32,42,44-45H,17-18,21-23H2,(H2,36,38)(H2,37,39)/t30-,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
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)
BDBM50065087
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)C(=O)Cn2ccnn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H37N7O4/c46-35(25-43-17-16-39-42-43)30-13-7-12-28(18-30)23-44-33(20-26-8-3-1-4-9-26)36(47)37(48)34(21-27-10-5-2-6-11-27)45(38(44)49)24-29-14-15-32-31(19-29)22-40-41-32/h1-19,22,33-34,36-37,47-48H,20-21,23-25H2,(H,40,41)/t33-,34-,36+,37+/m1/s1
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0.0210n/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)
BDBM50065071
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)C(=O)Cn2cncn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H37N7O4/c46-35(23-43-25-39-24-41-43)30-13-7-12-28(16-30)21-44-33(18-26-8-3-1-4-9-26)36(47)37(48)34(19-27-10-5-2-6-11-27)45(38(44)49)22-29-14-15-32-31(17-29)20-40-42-32/h1-17,20,24-25,33-34,36-37,47-48H,18-19,21-23H2,(H,40,42)/t33-,34-,36+,37+/m1/s1
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0.0220n/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)
BDBM164
PNG
((4R,5R,6R)-4-benzyl-5-hydroxy-1,3-bis(1H-indazol-5...)
Show SMILES O[C@@H]1[C@@H](CCc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N6O2/c42-34-32(16-13-24-7-3-1-4-8-24)40(22-26-11-14-30-28(17-26)20-36-38-30)35(43)41(33(34)19-25-9-5-2-6-10-25)23-27-12-15-31-29(18-27)21-37-39-31/h1-12,14-15,17-18,20-21,32-34,42H,13,16,19,22-23H2,(H,36,38)(H,37,39)/t32-,33-,34-/m1/s1
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0.0230n/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)
BDBM155
PNG
(CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1
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0.0240n/an/an/an/an/an/an/an/a



Dupont Merck 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
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065060
PNG
((4R,5S,6S,7R)-1-[4-Amino-3-(2H-pyrazol-3-yl)-benzy...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-c1cc[nH]n1
Show InChI InChI=1S/C37H37N7O3/c38-30-13-11-27(18-29(30)32-15-16-39-42-32)23-44-34(20-25-9-5-2-6-10-25)36(46)35(45)33(19-24-7-3-1-4-8-24)43(37(44)47)22-26-12-14-31-28(17-26)21-40-41-31/h1-18,21,33-36,45-46H,19-20,22-23,38H2,(H,39,42)(H,40,41)/t33-,34-,35+,36+/m1/s1
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0.0250n/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)
BDBM50065079
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-1-(4-fluoro-3-methylami...)
Show SMILES CNc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)ccc1F
Show InChI InChI=1S/C35H36FN5O3/c1-37-30-17-26(12-14-28(30)36)22-41-32(19-24-10-6-3-7-11-24)34(43)33(42)31(18-23-8-4-2-5-9-23)40(35(41)44)21-25-13-15-29-27(16-25)20-38-39-29/h2-17,20,31-34,37,42-43H,18-19,21-22H2,1H3,(H,38,39)/t31-,32-,33+,34+/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
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)
BDBM154
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1
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0.0270n/an/an/an/an/an/an/an/a



Dupont Merck 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
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065069
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(Cc2ccc(F)c(NCc3nc4ccccc4[nH]3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C42H40FN7O3/c43-32-17-15-30(20-36(32)44-24-39-46-34-13-7-8-14-35(34)47-39)26-50-38(22-28-11-5-2-6-12-28)41(52)40(51)37(21-27-9-3-1-4-10-27)49(42(50)53)25-29-16-18-33-31(19-29)23-45-48-33/h1-20,23,37-38,40-41,44,51-52H,21-22,24-26H2,(H,45,48)(H,46,47)/t37-,38-,40+,41+/m1/s1
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0.0280n/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)
BDBM50065067
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-[1,2,4]triazol-1-yl-ben...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1cncn1
Show InChI InChI=1S/C36H36N8O3/c37-29-13-11-27(18-31(29)44-23-38-22-40-44)21-43-33(17-25-9-5-2-6-10-25)35(46)34(45)32(16-24-7-3-1-4-8-24)42(36(43)47)20-26-12-14-30-28(15-26)19-39-41-30/h1-15,18-19,22-23,32-35,45-46H,16-17,20-21,37H2,(H,39,41)/t32-,33-,34+,35+/m1/s1
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0.0290n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7026
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C37H38N2O9/c40-27-7-1-23(2-8-27)21-38-29(17-25-5-11-31-33(19-25)47-15-13-45-31)35(42)36(43)30(18-26-6-12-32-34(20-26)48-16-14-46-32)39(37(38)44)22-24-3-9-28(41)10-4-24/h1-12,19-20,29-30,35-36,40-43H,13-18,21-22H2/t29-,30-,35+,36+/m1/s1
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0.0300 -62.5n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
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)
BDBM50065064
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]ncc4c3)C2=O)c1
Show InChI InChI=1S/C34H35N5O3/c35-28-13-7-12-25(17-28)21-38-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)39(34(38)42)22-26-14-15-29-27(16-26)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)
BDBM50065074
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-[1,2,3]triazol-1-yl-ben...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1ccnn1
Show InChI InChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-16-15-38-41-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-39-40-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,39,40)/t32-,33-,34+,35+/m1/s1
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0.0340n/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)
BDBM50065068
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-fluoro-benzyl)-4,7-dibe...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1F
Show InChI InChI=1S/C34H34FN5O3/c35-27-16-25(11-13-28(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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0.0360n/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)
BDBM50065091
PNG
((4R,5S,6S,7R)-1-(3-Acetyl-benzyl)-4,7-dibenzyl-5,6...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C36H36N4O4/c1-24(41)29-14-8-13-27(17-29)22-39-32(19-25-9-4-2-5-10-25)34(42)35(43)33(20-26-11-6-3-7-12-26)40(36(39)44)23-28-15-16-31-30(18-28)21-37-38-31/h2-18,21,32-35,42-43H,19-20,22-23H2,1H3,(H,37,38)/t32-,33-,34+,35+/m1/s1
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0.0360n/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)
BDBM156
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-carbamoylphen...)
Show SMILES NC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(N)=O)C2=O)c1
Show InChI InChI=1S/C35H36N4O5/c36-33(42)27-15-7-13-25(17-27)21-38-29(19-23-9-3-1-4-10-23)31(40)32(41)30(20-24-11-5-2-6-12-24)39(35(38)44)22-26-14-8-16-28(18-26)34(37)43/h1-18,29-32,40-41H,19-22H2,(H2,36,42)(H2,37,43)/t29-,30-,31+,32+/m1/s1
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0.0390n/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)
BDBM50065065
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-ind...)
Show SMILES CNc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C35H37N5O3/c1-36-29-14-8-13-26(18-29)22-39-31(19-24-9-4-2-5-10-24)33(41)34(42)32(20-25-11-6-3-7-12-25)40(35(39)43)23-27-15-16-30-28(17-27)21-37-38-30/h2-18,21,31-34,36,41-42H,19-20,22-23H2,1H3,(H,37,38)/t31-,32-,33+,34+/m1/s1
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0.0390n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7019
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C41H42N2O9/c1-25(44)31-7-3-5-29(17-31)23-42-33(19-27-9-11-35-37(21-27)51-15-13-49-35)39(46)40(47)34(20-28-10-12-36-38(22-28)52-16-14-50-36)43(41(42)48)24-30-6-4-8-32(18-30)26(2)45/h3-12,17-18,21-22,33-34,39-40,46-47H,13-16,19-20,23-24H2,1-2H3/t33-,34-,39+,40+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065073
PNG
(3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...)
Show SMILES Cc1cccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]ncc5c4)C3=O)c2)n1
Show InChI InChI=1S/C41H40N6O4/c1-27-10-8-17-37(43-27)44-40(50)32-16-9-15-30(20-32)25-46-35(22-28-11-4-2-5-12-28)38(48)39(49)36(23-29-13-6-3-7-14-29)47(41(46)51)26-31-18-19-34-33(21-31)24-42-45-34/h2-21,24,35-36,38-39,48-49H,22-23,25-26H2,1H3,(H,42,45)(H,43,44,50)/t35-,36-,38+,39+/m1/s1
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0.0400n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7020
PNG
((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-b...)
Show SMILES Nc1cccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3cccc(N)c3)C2=O)c1
Show InChI InChI=1S/C37H40N4O7/c38-27-5-1-3-25(15-27)21-40-29(17-23-7-9-31-33(19-23)47-13-11-45-31)35(42)36(43)30(18-24-8-10-32-34(20-24)48-14-12-46-32)41(37(40)44)22-26-4-2-6-28(39)16-26/h1-10,15-16,19-20,29-30,35-36,42-43H,11-14,17-18,21-22,38-39H2/t29-,30-,35+,36+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7024
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccc3OCCOc3c2)N(Cc2ccc3ccccc3c2)C(=O)N(Cc2ccc3ccccc3c2)[C@@H]1Cc1ccc2OCCOc2c1
Show InChI InChI=1S/C45H42N2O7/c48-43-37(23-29-11-15-39-41(25-29)53-19-17-51-39)46(27-31-9-13-33-5-1-3-7-35(33)21-31)45(50)47(28-32-10-14-34-6-2-4-8-36(34)22-32)38(44(43)49)24-30-12-16-40-42(26-30)54-20-18-52-40/h1-16,21-22,25-26,37-38,43-44,48-49H,17-20,23-24,27-28H2/t37-,38-,43+,44+/m1/s1
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0.0400 -61.7n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
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)
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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0.0430n/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)
BDBM50065092
PNG
((4R,5S,6S,7R)-1-(4-Amino-3-pyrazol-1-yl-benzyl)-4,...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1cccn1
Show InChI InChI=1S/C37H37N7O3/c38-30-14-12-28(21-32(30)44-17-7-16-40-44)24-43-34(20-26-10-5-2-6-11-26)36(46)35(45)33(19-25-8-3-1-4-9-25)42(37(43)47)23-27-13-15-31-29(18-27)22-39-41-31/h1-18,21-22,33-36,45-46H,19-20,23-24,38H2,(H,39,41)/t33-,34-,35+,36+/m1/s1
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0.0450n/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)
BDBM168
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(3-hyd...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C34H34N4O4/c39-28-13-7-12-25(17-28)21-37-30(18-23-8-3-1-4-9-23)32(40)33(41)31(19-24-10-5-2-6-11-24)38(34(37)42)22-26-14-15-29-27(16-26)20-35-36-29/h1-17,20,30-33,39-41H,18-19,21-22H2,(H,35,36)/t30-,31-,32+,33+/m1/s1
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0.0450n/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)
BDBM50065085
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)C(=O)Cn2nccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C38H37N7O4/c46-35(25-45-40-16-17-41-45)30-13-7-12-28(18-30)23-43-33(20-26-8-3-1-4-9-26)36(47)37(48)34(21-27-10-5-2-6-11-27)44(38(43)49)24-29-14-15-32-31(19-29)22-39-42-32/h1-19,22,33-34,36-37,47-48H,20-21,23-25H2,(H,39,42)/t33-,34-,36+,37+/m1/s1
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0.0460n/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)
BDBM50065090
PNG
(3-[(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-3-(1H-...)
Show SMILES Cc1ccc(NC(=O)c2cccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]ncc5c4)C3=O)c2)nc1
Show InChI InChI=1S/C41H40N6O4/c1-27-15-18-37(42-23-27)44-40(50)32-14-8-13-30(19-32)25-46-35(21-28-9-4-2-5-10-28)38(48)39(49)36(22-29-11-6-3-7-12-29)47(41(46)51)26-31-16-17-34-33(20-31)24-43-45-34/h2-20,23-24,35-36,38-39,48-49H,21-22,25-26H2,1H3,(H,43,45)(H,42,44,50)/t35-,36-,38+,39+/m1/s1
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0.0480n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7028
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1-benzofuran-5-y...)
Show SMILES CC(=O)c1cccc(CN2[C@H](Cc3ccc4OCCc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCc4c3)N(Cc3cccc(c3)C(C)=O)C2=O)c1
Show InChI InChI=1S/C41H42N2O7/c1-25(44)31-7-3-5-29(19-31)23-42-35(21-27-9-11-37-33(17-27)13-15-49-37)39(46)40(47)36(22-28-10-12-38-34(18-28)14-16-50-38)43(41(42)48)24-30-6-4-8-32(20-30)26(2)45/h3-12,17-20,35-36,39-40,46-47H,13-16,21-24H2,1-2H3/t35-,36-,39+,40+/m1/s1
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0.0480 -61.3n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM167
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)=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C35H34N4O5/c40-32-30(18-23-8-3-1-4-9-23)38(21-25-12-7-13-27(16-25)34(42)43)35(44)39(22-26-14-15-29-28(17-26)20-36-37-29)31(33(32)41)19-24-10-5-2-6-11-24/h1-17,20,30-33,40-41H,18-19,21-22H2,(H,36,37)(H,42,43)/t30-,31-,32+,33+/m1/s1
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0.0490n/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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM7025
PNG
((4R,5S,6S,7R)-4,7-bis(2,3-dihydro-1,4-benzodioxin-...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccc4OCCOc4c3)[C@H](O)[C@@H](O)[C@@H](Cc3ccc4OCCOc4c3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C39H42N2O9/c42-23-27-5-1-25(2-6-27)21-40-31(17-29-9-11-33-35(19-29)49-15-13-47-33)37(44)38(45)32(18-30-10-12-34-36(20-30)50-16-14-48-34)41(39(40)46)22-26-3-7-28(24-43)8-4-26/h1-12,19-20,31-32,37-38,42-45H,13-18,21-24H2/t31-,32-,37+,38+/m1/s1
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0.0500 -61.2n/an/an/an/an/a5.537



DuPont Merck Pharmaceutical Company



Assay Description
Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...


J Med Chem 40: 1465-74 (1997)


Article DOI: 10.1021/jm960839i
BindingDB Entry DOI: 10.7270/Q29021Z4
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)
BDBM169
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3-(2-...)
Show SMILES OCCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)c1
Show InChI InChI=1S/C36H38N4O4/c41-17-16-27-12-7-13-28(18-27)23-39-32(20-25-8-3-1-4-9-25)34(42)35(43)33(21-26-10-5-2-6-11-26)40(36(39)44)24-29-14-15-31-30(19-29)22-37-38-31/h1-15,18-19,22,32-35,41-43H,16-17,20-21,23-24H2,(H,37,38)/t32-,33-,34+,35+/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)
BDBM50065062
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)Nc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C40H38N6O4/c47-37-34(22-27-10-3-1-4-11-27)45(25-29-14-9-15-31(20-29)39(49)43-36-16-7-8-19-41-36)40(50)46(26-30-17-18-33-32(21-30)24-42-44-33)35(38(37)48)23-28-12-5-2-6-13-28/h1-21,24,34-35,37-38,47-48H,22-23,25-26H2,(H,42,44)(H,41,43,49)/t34-,35-,37+,38+/m1/s1
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0.0510n/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)
BDBM50065072
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(Cn3cncn3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H37N7O3/c45-35-33(18-26-8-3-1-4-9-26)43(22-29-13-7-12-28(16-29)21-42-25-38-24-40-42)37(47)44(23-30-14-15-32-31(17-30)20-39-41-32)34(36(35)46)19-27-10-5-2-6-11-27/h1-17,20,24-25,33-36,45-46H,18-19,21-23H2,(H,39,41)/t33-,34-,35+,36+/m1/s1
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0.0540n/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)
BDBM50065093
PNG
((4R,5S,6S,7R)-1-{3-[(Benzothiazol-2-ylmethyl)-amin...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2cccc(NCc3nc4ccccc4s3)c2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C42H40N6O3S/c49-40-36(22-28-10-3-1-4-11-28)47(26-30-14-9-15-33(21-30)43-25-39-45-35-16-7-8-17-38(35)52-39)42(51)48(27-31-18-19-34-32(20-31)24-44-46-34)37(41(40)50)23-29-12-5-2-6-13-29/h1-21,24,36-37,40-41,43,49-50H,22-23,25-27H2,(H,44,46)/t36-,37-,40+,41+/m1/s1
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0.0590n/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)
BDBM50065061
PNG
((4R,5S,6S,7R)-1-[4-Amino-3-(1H-[1,2,3]triazol-2-yl...)
Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc4[nH]ncc4c3)C2=O)cc1-n1nccn1
Show InChI InChI=1S/C36H36N8O3/c37-29-13-11-27(20-31(29)44-39-15-16-40-44)23-43-33(19-25-9-5-2-6-10-25)35(46)34(45)32(18-24-7-3-1-4-8-24)42(36(43)47)22-26-12-14-30-28(17-26)21-38-41-30/h1-17,20-21,32-35,45-46H,18-19,22-23,37H2,(H,38,41)/t32-,33-,34+,35+/m1/s1
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0.0590n/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)
BDBM50065084
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)C(=O)Cn2cccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C39H38N6O4/c46-36(26-43-18-8-17-41-43)31-14-7-13-29(19-31)24-44-34(21-27-9-3-1-4-10-27)37(47)38(48)35(22-28-11-5-2-6-12-28)45(39(44)49)25-30-15-16-33-32(20-30)23-40-42-33/h1-20,23,34-35,37-38,47-48H,21-22,24-26H2,(H,40,42)/t34-,35-,37+,38+/m1/s1
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0.0630n/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)
BDBM157
PNG
(3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...)
Show SMILES CNC(=O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=O)NC)C2=O)c1
Show InChI InChI=1S/C37H40N4O5/c1-38-35(44)29-17-9-15-27(19-29)23-40-31(21-25-11-5-3-6-12-25)33(42)34(43)32(22-26-13-7-4-8-14-26)41(37(40)46)24-28-16-10-18-30(20-28)36(45)39-2/h3-20,31-34,42-43H,21-24H2,1-2H3,(H,38,44)(H,39,45)/t31-,32-,33+,34+/m1/s1
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0.0660n/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)
BDBM50286123
PNG
((4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1,3-bis-[...)
Show SMILES CC(C)(O)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(C)(C)O)C2=O)c1
Show InChI InChI=1S/C39H46N2O5/c1-38(2,45)31-19-11-17-29(21-31)25-40-33(23-27-13-7-5-8-14-27)35(42)36(43)34(24-28-15-9-6-10-16-28)41(37(40)44)26-30-18-12-20-32(22-30)39(3,4)46/h5-22,33-36,42-43,45-46H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
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0.0670n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against HIV protease


Bioorg Med Chem Lett 5: 3027-3032 (1995)


Article DOI: 10.1016/0960-894X(95)00520-8
BindingDB Entry DOI: 10.7270/Q2R49QQB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50065088
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)C(=O)Cc2ccccn2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C41H39N5O4/c47-38(24-34-16-7-8-19-42-34)32-15-9-14-30(20-32)26-45-36(22-28-10-3-1-4-11-28)39(48)40(49)37(23-29-12-5-2-6-13-29)46(41(45)50)27-31-17-18-35-33(21-31)25-43-44-35/h1-21,25,36-37,39-40,48-49H,22-24,26-27H2,(H,43,44)/t36-,37-,39+,40+/m1/s1
PDB
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0.0730n/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
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