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Compile Data Set for Download or QSAR

Found 2511 hits with Last Name = 'yu' and Initial = 'b'   
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)
BDBM50073270
PNG
(CHEMBL333781 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
Show InChI InChI=1S/C39H39N5O6/c45-36(35(23-29-14-5-2-6-15-29)44-39(48)49-26-30-16-11-20-40-25-30)24-32(22-28-12-3-1-4-13-28)42-37(46)33-18-7-8-19-34(33)43-38(47)50-27-31-17-9-10-21-41-31/h1-21,25,32,35-36,45H,22-24,26-27H2,(H,42,46)(H,43,47)(H,44,48)/t32-,35-,36-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073266
PNG
(CHEMBL119898 | {2-[(1S,3S,4S)-1-Benzyl-4-((2S,3S)-...)
Show SMILES CCOC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C41H49N5O7/c1-4-28(3)37(46-41(51)52-5-2)39(49)44-35(25-30-18-10-7-11-19-30)36(47)26-32(24-29-16-8-6-9-17-29)43-38(48)33-21-12-13-22-34(33)45-40(50)53-27-31-20-14-15-23-42-31/h6-23,28,32,35-37,47H,4-5,24-27H2,1-3H3,(H,43,48)(H,44,49)(H,45,50)(H,46,51)/t28-,32-,35-,36-,37-/m0/s1
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0.0200n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073253
PNG
(CHEMBL278935 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1
Show InChI InChI=1S/C37H37N5O6S/c43-34(33(20-27-13-5-2-6-14-27)42-37(46)48-24-30-22-38-25-49-30)21-29(19-26-11-3-1-4-12-26)40-35(44)31-16-7-8-17-32(31)41-36(45)47-23-28-15-9-10-18-39-28/h1-18,22,25,29,33-34,43H,19-21,23-24H2,(H,40,44)(H,41,45)(H,42,46)/t29-,33-,34-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073250
PNG
(CHEMBL333420 | {2-[(1S,3S,4S)-1-Benzyl-4-((R)-2-et...)
Show SMILES CCOC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H47N5O7/c1-4-51-40(50)45-36(27(2)3)38(48)43-34(24-29-17-9-6-10-18-29)35(46)25-31(23-28-15-7-5-8-16-28)42-37(47)32-20-11-12-21-33(32)44-39(49)52-26-30-19-13-14-22-41-30/h5-22,27,31,34-36,46H,4,23-26H2,1-3H3,(H,42,47)(H,43,48)(H,44,49)(H,45,50)/t31-,34-,35-,36+/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073269
PNG
((2-{(1S,3S,4S)-1-Benzyl-3-hydroxy-5-phenyl-4-[(R)-...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1
Show InChI InChI=1S/C37H40N4O7/c42-34(33(22-27-13-5-2-6-14-27)41-37(45)48-30-18-20-46-25-30)23-29(21-26-11-3-1-4-12-26)39-35(43)31-16-7-8-17-32(31)40-36(44)47-24-28-15-9-10-19-38-28/h1-17,19,29-30,33-34,42H,18,20-25H2,(H,39,43)(H,40,44)(H,41,45)/t29-,30+,33-,34-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073254
PNG
(Anthranilamide derivative | CHEMBL408110)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C46H44N6O8/c53-41(39(27-31-15-3-1-4-16-31)49-43(55)35-21-7-9-23-37(35)51-45(57)59-29-33-19-11-13-25-47-33)42(54)40(28-32-17-5-2-6-18-32)50-44(56)36-22-8-10-24-38(36)52-46(58)60-30-34-20-12-14-26-48-34/h1-26,39-42,53-54H,27-30H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41-,42+/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073252
PNG
(CHEMBL324157 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H40N4O6/c1-27-32(19-12-21-36(27)45)38(47)43-35(24-29-15-6-3-7-16-29)37(46)25-31(23-28-13-4-2-5-14-28)42-39(48)33-18-8-9-20-34(33)44-40(49)50-26-30-17-10-11-22-41-30/h2-22,31,35,37,45-46H,23-26H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t31-,35-,37-/m0/s1
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0.0600n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073265
PNG
((2-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-5-phenyl-...)
Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H40N4O8/c42-33(34(43)32(22-26-13-5-2-6-14-26)41-37(46)49-28-18-20-47-24-28)31(21-25-11-3-1-4-12-25)39-35(44)29-16-7-8-17-30(29)40-36(45)48-23-27-15-9-10-19-38-27/h1-17,19,28,31-34,42-43H,18,20-24H2,(H,39,44)(H,40,45)(H,41,46)/t28-,31+,32+,33+,34-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073254
PNG
(Anthranilamide derivative | CHEMBL408110)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C46H44N6O8/c53-41(39(27-31-15-3-1-4-16-31)49-43(55)35-21-7-9-23-37(35)51-45(57)59-29-33-19-11-13-25-47-33)42(54)40(28-32-17-5-2-6-18-32)50-44(56)36-22-8-10-24-38(36)52-46(58)60-30-34-20-12-14-26-48-34/h1-26,39-42,53-54H,27-30H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t39-,40-,41-,42+/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285701
PNG
(Anthranilamide derivative | CHEMBL313767)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C46H44N6O7/c53-42(41(28-33-17-5-2-6-18-33)50-44(55)38-22-8-10-24-40(38)52-46(57)59-31-35-20-12-14-26-48-35)29-36(27-32-15-3-1-4-16-32)49-43(54)37-21-7-9-23-39(37)51-45(56)58-30-34-19-11-13-25-47-34/h1-26,36,41-42,53H,27-31H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t36-,41-,42-/m0/s1
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0.0700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073268
PNG
(CHEMBL331294 | {2-[(1S,2S,3R,4S)-1-Benzyl-2,3-dihy...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H40N4O7/c1-26-30(19-12-21-35(26)45)38(48)42-33(23-27-13-4-2-5-14-27)36(46)37(47)34(24-28-15-6-3-7-16-28)43-39(49)31-18-8-9-20-32(31)44-40(50)51-25-29-17-10-11-22-41-29/h2-22,33-34,36-37,45-47H,23-25H2,1H3,(H,42,48)(H,43,49)(H,44,50)/t33-,34-,36+,37-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073263
PNG
(CHEMBL117629 | {2-[(1S,3S,4S)-4-(3-Amino-2-methyl-...)
Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H41N5O5/c1-27-32(19-12-20-34(27)41)38(47)44-36(24-29-15-6-3-7-16-29)37(46)25-31(23-28-13-4-2-5-14-28)43-39(48)33-18-8-9-21-35(33)45-40(49)50-26-30-17-10-11-22-42-30/h2-22,31,36-37,46H,23-26,41H2,1H3,(H,43,48)(H,44,47)(H,45,49)/t31-,36-,37-/m0/s1
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0.120n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073244
PNG
(CHEMBL332825 | [2-((1S,3S,4S)-1-Benzyl-4-tert-buto...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)41-32(23-27-16-8-5-9-17-27)33(42)24-29(22-26-14-6-4-7-15-26)39-34(43)30-19-10-11-20-31(30)40-35(44)46-25-28-18-12-13-21-38-28/h4-21,29,32-33,42H,22-25H2,1-3H3,(H,39,43)(H,40,44)(H,41,45)/t29-,32-,33-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073262
PNG
(CHEMBL333290 | [2-((1S,2S,3R,4S)-1-Benzyl-4-tert-b...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H42N4O7/c1-37(2,3)48-36(46)41-31(23-26-16-8-5-9-17-26)33(43)32(42)30(22-25-14-6-4-7-15-25)39-34(44)28-19-10-11-20-29(28)40-35(45)47-24-27-18-12-13-21-38-27/h4-21,30-33,42-43H,22-24H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)/t30-,31-,32-,33+/m0/s1
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0.130n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase 17B (STK17B)


(Homo sapiens (Human))
BDBM50166121
PNG
(CHEMBL3797480)
Show SMILES CCCCC(=O)Nc1ccc2NC(=O)\C(=C3/Nc4ccccc4/C/3=N\O)c2c1
Show InChI InChI=1S/C21H20N4O3/c1-2-3-8-17(26)22-12-9-10-16-14(11-12)18(21(27)24-16)20-19(25-28)13-6-4-5-7-15(13)23-20/h4-7,9-11,23,28H,2-3,8H2,1H3,(H,22,26)(H,24,27)/b20-18-,25-19+
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0.260n/an/an/an/an/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of DRAK2 (unknown origin) using MRLC3 peptide as substrate incubated for 2 hrs by Lineweaver-Burk plot analysis in presence of...


Bioorg Med Chem Lett 26: 2719-23 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.111
BindingDB Entry DOI: 10.7270/Q2N29ZTZ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
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0.260n/an/an/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Competitive inhibition of PLK-4 (unknown origin)


Eur J Med Chem 95: 35-40 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.020
BindingDB Entry DOI: 10.7270/Q2NG4SBV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285698
PNG
(Anthranilamide derivative | CHEMBL315500)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1cccnc1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1cccnc1
Show InChI InChI=1S/C46H44N6O7/c53-42(41(26-33-15-5-2-6-16-33)50-44(55)38-20-8-10-22-40(38)52-46(57)59-31-35-18-12-24-48-29-35)27-36(25-32-13-3-1-4-14-32)49-43(54)37-19-7-9-21-39(37)51-45(56)58-30-34-17-11-23-47-28-34/h1-24,28-29,36,41-42,53H,25-27,30-31H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t36-,41-,42-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073248
PNG
(CHEMBL119745 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...)
Show SMILES Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C40H40N4O5/c1-28-14-8-9-20-33(28)38(46)43-36(25-30-17-6-3-7-18-30)37(45)26-32(24-29-15-4-2-5-16-29)42-39(47)34-21-10-11-22-35(34)44-40(48)49-27-31-19-12-13-23-41-31/h2-23,32,36-37,45H,24-27H2,1H3,(H,42,47)(H,43,46)(H,44,48)/t32-,36-,37-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073249
PNG
(CHEMBL331199 | {2-[(1S,3S,4S)-4-(3-Amino-benzoylam...)
Show SMILES Nc1cccc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H39N5O5/c40-30-17-11-16-29(24-30)37(46)43-35(23-28-14-5-2-6-15-28)36(45)25-32(22-27-12-3-1-4-13-27)42-38(47)33-19-7-8-20-34(33)44-39(48)49-26-31-18-9-10-21-41-31/h1-21,24,32,35-36,45H,22-23,25-26,40H2,(H,42,47)(H,43,46)(H,44,48)/t32-,35-,36-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073243
PNG
((2-{(1S,2S,3R,4S)-1-Benzyl-2,3-dihydroxy-4-[(isoxa...)
Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)c1ccno1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C36H35N5O7/c42-32(33(43)30(22-25-13-5-2-6-14-25)40-35(45)31-18-20-38-48-31)29(21-24-11-3-1-4-12-24)39-34(44)27-16-7-8-17-28(27)41-36(46)47-23-26-15-9-10-19-37-26/h1-20,29-30,32-33,42-43H,21-23H2,(H,39,44)(H,40,45)(H,41,46)/t29-,30-,32-,33+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285700
PNG
(Anthranilamide derivative | CHEMBL315742)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccncc1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccncc1
Show InChI InChI=1S/C46H44N6O7/c53-42(41(28-33-13-5-2-6-14-33)50-44(55)38-16-8-10-18-40(38)52-46(57)59-31-35-21-25-48-26-22-35)29-36(27-32-11-3-1-4-12-32)49-43(54)37-15-7-9-17-39(37)51-45(56)58-30-34-19-23-47-24-20-34/h1-26,36,41-42,53H,27-31H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t36-,41-,42-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073259
PNG
(CHEMBL333407 | [2-((1S,2R,3S,4S)-1-Benzyl-4-tert-b...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C37H42N4O7/c1-37(2,3)48-36(46)41-31(23-26-16-8-5-9-17-26)33(43)32(42)30(22-25-14-6-4-7-15-25)39-34(44)28-19-10-11-20-29(28)40-35(45)47-24-27-18-12-13-21-38-27/h4-21,30-33,42-43H,22-24H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)/t30-,31-,32+,33-/m0/s1
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0.450n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073261
PNG
(CHEMBL116482 | {2-[(1S,2S,3R,4S)-1-Benzyl-2,3-dihy...)
Show SMILES O[C@H]([C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H38N4O7/c44-30-18-11-16-28(24-30)37(47)41-33(22-26-12-3-1-4-13-26)35(45)36(46)34(23-27-14-5-2-6-15-27)42-38(48)31-19-7-8-20-32(31)43-39(49)50-25-29-17-9-10-21-40-29/h1-21,24,33-36,44-46H,22-23,25H2,(H,41,47)(H,42,48)(H,43,49)/t33-,34-,35+,36-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50269559
PNG
(2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1ccc(c(O)c1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H
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0.610 -53.5n/an/an/an/an/an/a30



Gyeongsang National University



Assay Description
Mushroom tyrosinase using either L-DOPA or L-tyrosine as substrate. In spectrophotometric experiments, enzyme activity was monitored by dopachrome f...


J Enzyme Inhib Med Chem 23: 922-30 (2008)


Article DOI: 10.1080/14756360701810207
BindingDB Entry DOI: 10.7270/Q2P849G3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073251
PNG
(CHEMBL118396 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-5...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)OCc1cscn1
Show InChI InChI=1S/C37H37N5O6S/c43-34(33(20-27-13-5-2-6-14-27)42-37(46)48-23-30-24-49-25-39-30)21-29(19-26-11-3-1-4-12-26)40-35(44)31-16-7-8-17-32(31)41-36(45)47-22-28-15-9-10-18-38-28/h1-18,24-25,29,33-34,43H,19-23H2,(H,40,44)(H,41,45)(H,42,46)/t29-,33-,34-/m0/s1
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0.620n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073247
PNG
(CHEMBL118513 | {2-[(1S,2S,4S)-1-Benzyl-2-hydroxy-4...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C40H40N4O6/c1-27-32(19-12-21-36(27)45)38(47)42-31(23-28-13-4-2-5-14-28)25-37(46)35(24-29-15-6-3-7-16-29)43-39(48)33-18-8-9-20-34(33)44-40(49)50-26-30-17-10-11-22-41-30/h2-22,31,35,37,45-46H,23-26H2,1H3,(H,42,47)(H,43,48)(H,44,49)/t31-,35-,37-/m0/s1
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0.680n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284919
PNG
(1N-[1-benzyl-2-hydroxy-4-(3-hydroxy-2-methylphenyl...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C)Cc1ccccc1
Show InChI InChI=1S/C34H36N2O5/c1-22-27(15-9-17-30(22)37)33(40)35-26(19-24-11-5-3-6-12-24)21-32(39)29(20-25-13-7-4-8-14-25)36-34(41)28-16-10-18-31(38)23(28)2/h3-18,26,29,32,37-39H,19-21H2,1-2H3,(H,35,40)(H,36,41)/t26-,29-,32-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV protease


Bioorg Med Chem Lett 5: 1707-1712 (1995)


Article DOI: 10.1016/0960-894X(95)00289-6
BindingDB Entry DOI: 10.7270/Q2WD40H2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073256
PNG
(CHEMBL122006 | [2-((1S,2S,4S)-1-Benzyl-4-tert-buto...)
Show SMILES CC(C)(C)OC(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)Cc1ccccc1
Show InChI InChI=1S/C37H42N4O6/c1-37(2,3)47-36(45)39-29(22-26-14-6-4-7-15-26)24-33(42)32(23-27-16-8-5-9-17-27)40-34(43)30-19-10-11-20-31(30)41-35(44)46-25-28-18-12-13-21-38-28/h4-21,29,32-33,42H,22-25H2,1-3H3,(H,39,45)(H,40,43)(H,41,44)/t29-,32-,33-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073246
PNG
(CHEMBL333392 | {2-[(1S,3S,4S)-1-Benzyl-3-hydroxy-4...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C39H38N4O6/c44-32-18-11-16-29(24-32)37(46)42-35(23-28-14-5-2-6-15-28)36(45)25-31(22-27-12-3-1-4-13-27)41-38(47)33-19-7-8-20-34(33)43-39(48)49-26-30-17-9-10-21-40-30/h1-21,24,31,35-36,44-45H,22-23,25-26H2,(H,41,47)(H,42,46)(H,43,48)/t31-,35-,36-/m0/s1
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0.850n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073267
PNG
((2-{(1S,3S,4S)-1-Benzyl-3-hydroxy-4-[(isoxazole-5-...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1ccno1
Show InChI InChI=1S/C36H35N5O6/c42-32(31(22-26-13-5-2-6-14-26)40-35(44)33-18-20-38-47-33)23-28(21-25-11-3-1-4-12-25)39-34(43)29-16-7-8-17-30(29)41-36(45)46-24-27-15-9-10-19-37-27/h1-20,28,31-32,42H,21-24H2,(H,39,43)(H,40,44)(H,41,45)/t28-,31-,32-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285703
PNG
(Anthranilamide derivative | CHEMBL315928)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC=O
Show InChI InChI=1S/C34H34N4O6/c39-21-35-27-17-9-7-15-25(27)33(43)37-29(19-23-11-3-1-4-12-23)31(41)32(42)30(20-24-13-5-2-6-14-24)38-34(44)26-16-8-10-18-28(26)36-22-40/h1-18,21-22,29-32,41-42H,19-20H2,(H,35,39)(H,36,40)(H,37,43)(H,38,44)/t29-,30-,31-,32+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284922
PNG
(1N-[1-benzyl-2,3-dihydroxy-4-(3-hydroxy-2-methylph...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
Show InChI InChI=1S/C34H36N2O6/c1-21-25(15-9-17-29(21)37)33(41)35-27(19-23-11-5-3-6-12-23)31(39)32(40)28(20-24-13-7-4-8-14-24)36-34(42)26-16-10-18-30(38)22(26)2/h3-18,27-28,31-32,37-40H,19-20H2,1-2H3,(H,35,41)(H,36,42)/t27-,28-,31-,32+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV protease


Bioorg Med Chem Lett 5: 1707-1712 (1995)


Article DOI: 10.1016/0960-894X(95)00289-6
BindingDB Entry DOI: 10.7270/Q2WD40H2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285696
PNG
(Anthranilamide derivative | CHEMBL85640)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C48H46N4O7/c53-44(43(30-35-19-7-2-8-20-35)50-46(55)40-26-14-16-28-42(40)52-48(57)59-33-37-23-11-4-12-24-37)31-38(29-34-17-5-1-6-18-34)49-45(54)39-25-13-15-27-41(39)51-47(56)58-32-36-21-9-3-10-22-36/h1-28,38,43-44,53H,29-33H2,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t38-,43-,44-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073264
PNG
(CHEMBL118531 | {2-[(1S,3S,4S)-4-(4-Amino-benzoylam...)
Show SMILES Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H39N5O5/c40-30-20-18-29(19-21-30)37(46)43-35(24-28-13-5-2-6-14-28)36(45)25-32(23-27-11-3-1-4-12-27)42-38(47)33-16-7-8-17-34(33)44-39(48)49-26-31-15-9-10-22-41-31/h1-22,32,35-36,45H,23-26,40H2,(H,42,47)(H,43,46)(H,44,48)/t32-,35-,36-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073257
PNG
(CHEMBL325499 | {2-[(1S,2R,3S,4S)-1-Benzyl-2,3-dihy...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H38N4O7/c44-30-18-11-16-28(24-30)37(47)41-33(22-26-12-3-1-4-13-26)35(45)36(46)34(23-27-14-5-2-6-15-27)42-38(48)31-19-7-8-20-32(31)43-39(49)50-25-29-17-9-10-21-40-29/h1-21,24,33-36,44-46H,22-23,25H2,(H,41,47)(H,42,48)(H,43,49)/t33-,34-,35-,36+/m0/s1
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1.70n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285691
PNG
(Anthranilamide derivative | CHEMBL264622)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C48H46N4O8/c53-43(41(29-33-17-5-1-6-18-33)49-45(55)37-25-13-15-27-39(37)51-47(57)59-31-35-21-9-3-10-22-35)44(54)42(30-34-19-7-2-8-20-34)50-46(56)38-26-14-16-28-40(38)52-48(58)60-32-36-23-11-4-12-24-36/h1-28,41-44,53-54H,29-32H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)/t41-,42-,43-,44+/m0/s1
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284921
PNG
(1N-[4-(3-amino-2-methylphenylcarboxamido)-1-benzyl...)
Show SMILES Cc1c(N)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1C
Show InChI InChI=1S/C34H38N4O4/c1-21-25(15-9-17-27(21)35)33(41)37-29(19-23-11-5-3-6-12-23)31(39)32(40)30(20-24-13-7-4-8-14-24)38-34(42)26-16-10-18-28(36)22(26)2/h3-18,29-32,39-40H,19-20,35-36H2,1-2H3,(H,37,41)(H,38,42)/t29-,30-,31-,32+/m0/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV protease


Bioorg Med Chem Lett 5: 1707-1712 (1995)


Article DOI: 10.1016/0960-894X(95)00289-6
BindingDB Entry DOI: 10.7270/Q2WD40H2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285695
PNG
(Anthranilamide derivative | CHEMBL86263)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cccnc1NC(=O)OCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C46H44N6O8/c53-39(37(27-31-15-5-1-6-16-31)49-43(55)35-23-13-25-47-41(35)51-45(57)59-29-33-19-9-3-10-20-33)40(54)38(28-32-17-7-2-8-18-32)50-44(56)36-24-14-26-48-42(36)52-46(58)60-30-34-21-11-4-12-22-34/h1-26,37-40,53-54H,27-30H2,(H,49,55)(H,50,56)(H,47,51,57)(H,48,52,58)/t37-,38-,39-,40+/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM25117
PNG
(AG-013736 | AXITINIB | N-methyl-2-({3-[(E)-2-(pyri...)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(\C=C\c3ccccn3)n[nH]c2c1
Show InChI InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+
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4.20n/an/an/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of PLK-4 (unknown origin)


Eur J Med Chem 95: 35-40 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.020
BindingDB Entry DOI: 10.7270/Q2NG4SBV
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073255
PNG
((2-{(1S,3S,4S)-1-Benzyl-3-hydroxy-5-phenyl-4-[(thi...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cscn1
Show InChI InChI=1S/C36H35N5O5S/c42-33(31(20-26-13-5-2-6-14-26)40-35(44)32-23-47-24-38-32)21-28(19-25-11-3-1-4-12-25)39-34(43)29-16-7-8-17-30(29)41-36(45)46-22-27-15-9-10-18-37-27/h1-18,23-24,28,31,33,42H,19-22H2,(H,39,43)(H,40,44)(H,41,45)/t28-,31-,33-/m0/s1
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4.70n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50070476
PNG
((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-p...)
Show SMILES Fc1cccc(F)c1-c1c2ccc(n2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc1n2 |(4.84,-12.94,;6.16,-13.74,;6.12,-15.28,;7.42,-16.09,;8.78,-15.35,;8.82,-13.81,;10.18,-13.08,;7.51,-13.01,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;12.86,-10.38,;15.24,-9.15,;16.08,-7.84,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;6.28,-1.17,;4.94,-1.94,;6.28,.37,;7.61,1.14,;8.94,.37,;8.94,-1.17,;10.29,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;2.29,-4.79,;,-6.12,;-.79,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)|
Show InChI InChI=1S/C44H22F8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20,53-54H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
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5n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot


Bioorg Med Chem Lett 10: 1435-8 (2000)


BindingDB Entry DOI: 10.7270/Q20K27SF
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50070473
PNG
((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-p...)
Show SMILES Fc1ccc(c(F)c1)-c1c2ccc(n2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc1n2 |(7.4,-17.63,;7.42,-16.09,;6.12,-15.28,;6.16,-13.74,;7.51,-13.01,;8.82,-13.81,;10.18,-13.08,;8.78,-15.35,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;15.24,-9.15,;16.08,-7.84,;17.62,-7.93,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;8.94,-1.17,;8.94,.37,;7.61,1.14,;7.6,2.68,;6.28,.37,;6.28,-1.17,;4.94,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;,-6.12,;-.79,-7.46,;-2.32,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)|
Show InChI InChI=1S/C44H22F8N4/c45-21-1-5-25(29(49)17-21)41-33-9-11-35(53-33)42(26-6-2-22(46)18-30(26)50)37-13-15-39(55-37)44(28-8-4-24(48)20-32(28)52)40-16-14-38(56-40)43(36-12-10-34(41)54-36)27-7-3-23(47)19-31(27)51/h1-20,53-54H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
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5n/an/an/an/an/an/an/an/a



Taejon National University of Technology

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory constant for the electric eel Acetylcholinesterase (AChE)


Bioorg Med Chem Lett 8: 1467-70 (1999)


BindingDB Entry DOI: 10.7270/Q21835ND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073258
PNG
(CHEMBL118221 | {2-[(1S,2R,3S,4S)-4-(4-Amino-benzoy...)
Show SMILES Nc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H39N5O6/c40-29-20-18-28(19-21-29)37(47)42-33(23-26-11-3-1-4-12-26)35(45)36(46)34(24-27-13-5-2-6-14-27)43-38(48)31-16-7-8-17-32(31)44-39(49)50-25-30-15-9-10-22-41-30/h1-22,33-36,45-46H,23-25,40H2,(H,42,47)(H,43,48)(H,44,49)/t33-,34-,35-,36+/m0/s1
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6.60n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50284916
PNG
(1N-[1-benzyl-2,3-dihydroxy-4-(2-methylphenylcarbox...)
Show SMILES Cc1ccccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1C
Show InChI InChI=1S/C34H36N2O4/c1-23-13-9-11-19-27(23)33(39)35-29(21-25-15-5-3-6-16-25)31(37)32(38)30(22-26-17-7-4-8-18-26)36-34(40)28-20-12-10-14-24(28)2/h3-20,29-32,37-38H,21-22H2,1-2H3,(H,35,39)(H,36,40)/t29-,30-,31-,32+/m0/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against HIV protease


Bioorg Med Chem Lett 5: 1707-1712 (1995)


Article DOI: 10.1016/0960-894X(95)00289-6
BindingDB Entry DOI: 10.7270/Q2WD40H2
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073245
PNG
(CHEMBL118362 | {2-[(1S,2S,4S)-1-Benzyl-2-hydroxy-4...)
Show SMILES O[C@@H](C[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)[C@H](Cc1ccccc1)NC(=O)c1ccccc1NC(=O)OCc1ccccn1
Show InChI InChI=1S/C39H38N4O6/c44-32-18-11-16-29(24-32)37(46)41-31(22-27-12-3-1-4-13-27)25-36(45)35(23-28-14-5-2-6-15-28)42-38(47)33-19-7-8-20-34(33)43-39(48)49-26-30-17-9-10-21-40-30/h1-21,24,31,35-36,44-45H,22-23,25-26H2,(H,41,46)(H,42,47)(H,43,48)/t31-,35-,36-/m0/s1
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8.60n/an/an/an/an/an/an/an/a



AIDS Drug Screening and Development Laboratory, SA

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV protease


Bioorg Med Chem Lett 8: 3537-42 (1999)


BindingDB Entry DOI: 10.7270/Q2HM57MB
More data for this
Ligand-Target Pair
LTB4R


(Homo sapiens (Human))
BDBM50072996
PNG
(3-[5-((E)-2-Diethylcarbamoyl-1-methyl-vinyl)-2-(1-...)
Show SMILES CCN(CC)C(=O)\C=C(/C)c1ccc(OC(C)c2ccccc2)c(CCC(O)=O)c1
Show InChI InChI=1S/C25H31NO4/c1-5-26(6-2)24(27)16-18(3)21-12-14-23(22(17-21)13-15-25(28)29)30-19(4)20-10-8-7-9-11-20/h7-12,14,16-17,19H,5-6,13,15H2,1-4H3,(H,28,29)/b18-16+
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9.5n/an/an/an/an/an/an/an/a



Novartis Pharmaceuticals Corporation

Curated by ChEMBL


Assay Description
Leukotriene B4 receptor antagonistic activity was measured by the inhibition of LTB4 induced [Ca2+] release from human PMNs


J Med Chem 42: 164-72 (1999)


Article DOI: 10.1021/jm980540v
BindingDB Entry DOI: 10.7270/Q26972QG
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50070476
PNG
((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,6-difluoro-p...)
Show SMILES Fc1cccc(F)c1-c1c2ccc(n2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc([nH]2)c(-c2c(F)cccc2F)c2ccc1n2 |(4.84,-12.94,;6.16,-13.74,;6.12,-15.28,;7.42,-16.09,;8.78,-15.35,;8.82,-13.81,;10.18,-13.08,;7.51,-13.01,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;12.86,-10.38,;15.24,-9.15,;16.08,-7.84,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;6.28,-1.17,;4.94,-1.94,;6.28,.37,;7.61,1.14,;8.94,.37,;8.94,-1.17,;10.29,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;2.29,-4.79,;,-6.12,;-.79,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)|
Show InChI InChI=1S/C44H22F8N4/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50/h1-20,53-54H/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
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12n/an/an/an/an/an/an/an/a



Taejon National University of Technology

Curated by ChEMBL




Bioorg Med Chem Lett 8: 1467-70 (1999)


BindingDB Entry DOI: 10.7270/Q21835ND
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50070473
PNG
((1Z,4Z,9Z,15Z)-5,10,15,20-Tetrakis-(2,4-difluoro-p...)
Show SMILES Fc1ccc(c(F)c1)-c1c2ccc(n2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc([nH]2)c(-c2ccc(F)cc2F)c2ccc1n2 |(7.4,-17.63,;7.42,-16.09,;6.12,-15.28,;6.16,-13.74,;7.51,-13.01,;8.82,-13.81,;10.18,-13.08,;8.78,-15.35,;7.56,-11.47,;8.91,-10.74,;10.29,-11.39,;11.36,-10.27,;10.62,-8.92,;9.1,-9.2,;11.46,-7.63,;13,-7.7,;13.7,-9.08,;15.24,-9.15,;16.08,-7.84,;17.62,-7.93,;15.37,-6.49,;13.83,-6.41,;13.13,-5.05,;10.62,-6.1,;11.39,-4.77,;10.36,-3.62,;8.94,-4.25,;9.1,-5.78,;7.61,-3.48,;7.61,-1.94,;8.94,-1.17,;8.94,.37,;7.61,1.14,;7.6,2.68,;6.28,.37,;6.28,-1.17,;4.94,-1.94,;6.28,-4.25,;4.87,-3.62,;3.85,-4.77,;4.6,-6.11,;6.12,-5.79,;3.85,-7.45,;2.31,-7.45,;1.52,-6.12,;,-6.12,;-.79,-7.46,;-2.32,-7.46,;-.02,-8.8,;1.54,-8.8,;2.31,-10.13,;4.62,-8.78,;3.81,-10.08,;4.81,-11.25,;6.24,-10.67,;6.12,-9.13,)|
Show InChI InChI=1S/C44H22F8N4/c45-21-1-5-25(29(49)17-21)41-33-9-11-35(53-33)42(26-6-2-22(46)18-30(26)50)37-13-15-39(55-37)44(28-8-4-24(48)20-32(28)52)40-16-14-38(56-40)43(36-12-10-34(41)54-36)27-7-3-23(47)19-31(27)51/h1-20,53-54H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
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12n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) against electric eel Acetylcholinesterase as Km/Vmax versus inhibitor concentration replot


Bioorg Med Chem Lett 10: 1435-8 (2000)


BindingDB Entry DOI: 10.7270/Q20K27SF
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285699
PNG
(Anthranilamide derivative | CHEMBL87879)
Show SMILES Cc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2NC(=O)OCc2ccccc2)c1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C50H50N4O8/c1-33-17-15-27-39(43(33)53-49(59)61-31-37-23-11-5-12-24-37)47(57)51-41(29-35-19-7-3-8-20-35)45(55)46(56)42(30-36-21-9-4-10-22-36)52-48(58)40-28-16-18-34(2)44(40)54-50(60)62-32-38-25-13-6-14-26-38/h3-28,41-42,45-46,55-56H,29-32H2,1-2H3,(H,51,57)(H,52,58)(H,53,59)(H,54,60)/t41-,42-,45-,46+/m0/s1
PDB
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12n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50285690
PNG
(Anthranilamide derivative | CHEMBL87309)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1NC(=O)OCc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1NC(=O)OCc1ccccc1
Show InChI InChI=1S/C48H46N4O10/c53-39-25-13-23-35(41(39)51-47(59)61-29-33-19-9-3-10-20-33)45(57)49-37(27-31-15-5-1-6-16-31)43(55)44(56)38(28-32-17-7-2-8-18-32)50-46(58)36-24-14-26-40(54)42(36)52-48(60)62-30-34-21-11-4-12-22-34/h1-26,37-38,43-44,53-56H,27-30H2,(H,49,57)(H,50,58)(H,51,59)(H,52,60)/t37-,38-,43-,44+/m0/s1
PDB
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20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for inhibition of HIV protease using fluorogenic substrate


Bioorg Med Chem Lett 5: 2557-2562 (1995)


Article DOI: 10.1016/0960-894X(95)00449-4
BindingDB Entry DOI: 10.7270/Q2RB74KT
More data for this
Ligand-Target Pair
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