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4 similar compounds to monomer 50065080

Compile data set for download or QSAR
Wt: 758.9
BDBM154
Wt: 596.7
BDBM50055589
Wt: 632.7
BDBM50055592
Wt: 786.9
BDBM50054184

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 154,50055589,50055592,50054184   
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
Human immunodeficiency virus type 1 protease


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



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

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


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


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



DuPont Merck Pharmaceutical Company

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 protease


J Med Chem 39: 4299-312 (1996)


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


(Human immunodeficiency virus type 1)
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 Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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-1 protease


J Med Chem 39: 4299-312 (1996)


Article DOI: 10.1021/jm9602773
BindingDB Entry DOI: 10.7270/Q2T152QJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
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



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

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease


J Med Chem 42: 249-59 (1999)


Article DOI: 10.1021/jm980369n
BindingDB Entry DOI: 10.7270/Q2JM28TM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-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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0.0300 -14.9n/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
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055589
PNG
(3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-cyclopropylmethyl-...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1
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0.0580n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50055592
PNG
(CHEMBL56117 | N-Thiazol-2-yl-3-((4R,5S,6S,7R)-3,4,...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C37H36N4O4S/c42-33-31(22-26-11-4-1-5-12-26)40(24-28-15-8-3-9-16-28)37(45)41(32(34(33)43)23-27-13-6-2-7-14-27)25-29-17-10-18-30(21-29)35(44)39-36-38-19-20-46-36/h1-21,31-34,42-43H,22-25H2,(H,38,39,44)/t31-,32-,33+,34+/m1/s1
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0.0740n/an/an/an/an/an/an/an/a



DuPont Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to inhibit the purified wild-type HIV-1 Protease


J Med Chem 40: 181-91 (1997)


Article DOI: 10.1021/jm960586t
BindingDB Entry DOI: 10.7270/Q2ST7NZ3
More data for this
Ligand-Target Pair