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Compile Data Set for Download or QSAR

Found 447 hits with Last Name = 'rosenquist' and Initial = 'a'   
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
Genome polyprotein


(Hepatitis C virus)		BDBM123407
PNG
(US8741926, 91)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H46N6O7S2/c1-21(2)28-20-51-34(40-28)27-17-31(26-13-14-30(49-4)22(3)32(26)39-27)50-24-16-29-33(44)41-37(35(45)42-52(47,48)25-11-12-25)18-23(37)10-8-6-5-7-9-15-38-36(46)43(29)19-24/h8,10,13-14,17,20-21,23-25,29H,5-7,9,11-12,15-16,18-19H2,1-4H3,(H,38,46)(H,41,44)(H,42,45)/b10-8-/t23-,24-,29+,37-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

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US Patent
 0.0500 -59.8n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123410
PNG
(US8741926, 82 | US8754106, 82 | US8754106, 91)
Show SMILES COc1ccc2c(O[C@H]3C[C@@H]4[C@@H](C3)C(=O)N[C@@]3(C[C@H]3\C=C/CCCCCNC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:21|
Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-36(41-30)29-18-32(26-13-14-31(49-4)22(3)33(26)40-29)50-24-16-27-28(17-24)35(45)42-38(37(46)43-52(47,48)25-11-12-25)19-23(38)10-8-6-5-7-9-15-39-34(27)44/h8,10,13-14,18,20-21,23-25,27-28H,5-7,9,11-12,15-17,19H2,1-4H3,(H,39,44)(H,42,45)(H,43,46)/b10-8-/t23-,24+,27-,28-,38-/m1/s1
PDB

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US Patent
 0.0500n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123413
PNG
(US8741926, 94 | US8754106, 94)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C36H43ClN6O7S2/c1-20(2)26-19-51-33(40-26)25-16-29(24-12-13-28(49-3)30(37)31(24)39-25)50-22-15-27-32(44)41-36(34(45)42-52(47,48)23-10-11-23)17-21(36)9-7-5-4-6-8-14-38-35(46)43(27)18-22/h7,9,12-13,16,19-23,27H,4-6,8,10-11,14-15,17-18H2,1-3H3,(H,38,46)(H,41,44)(H,42,45)/b9-7-/t21-,22-,27+,36-/m1/s1
PDB
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 0.100 -58.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123411
PNG
(US8741926, 56)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/C3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H44ClN5O7S2/c1-20(2)28-19-51-34(40-28)27-17-30(24-12-13-29(49-4)31(38)32(24)39-27)50-22-15-25-26(16-22)35(45)43(3)14-8-6-5-7-9-21-18-37(21,41-33(25)44)36(46)42-52(47,48)23-10-11-23/h7,9,12-13,17,19-23,25-26H,5-6,8,10-11,14-16,18H2,1-4H3,(H,41,44)(H,42,46)/b9-7-/t21?,22-,25-,26-,37-/m1/s1
PDB
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 0.100 -58.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM124106
PNG
(US8754106, 56)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H44ClN5O7S2/c1-20(2)28-19-51-34(40-28)27-17-30(24-12-13-29(49-4)31(38)32(24)39-27)50-22-15-25-26(16-22)35(45)43(3)14-8-6-5-7-9-21-18-37(21,41-33(25)44)36(46)42-52(47,48)23-10-11-23/h7,9,12-13,17,19-23,25-26H,5-6,8,10-11,14-16,18H2,1-4H3,(H,41,44)(H,42,46)/b9-7-/t21-,22-,25-,26-,37-/m1/s1
PDB

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US Patent
 0.100n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123415
PNG
(US8741926, 95 | US8754106, 95)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H45ClN6O7S2/c1-21(2)26-20-52-33(41-26)25-17-29(24-11-12-28(50-4)30(38)31(24)40-25)51-23-16-27-32(45)42-37(34(46)43-53(48,49)36(3)13-14-36)18-22(37)10-8-6-5-7-9-15-39-35(47)44(27)19-23/h8,10-12,17,20-23,27H,5-7,9,13-16,18-19H2,1-4H3,(H,39,47)(H,42,45)(H,43,46)/b10-8-/t22-,23-,27+,37-/m1/s1
PDB

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 0.100n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123413
PNG
(US8741926, 94 | US8754106, 94)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C36H43ClN6O7S2/c1-20(2)26-19-51-33(40-26)25-16-29(24-12-13-28(49-3)30(37)31(24)39-25)50-22-15-27-32(44)41-36(34(45)42-52(47,48)23-10-11-23)17-21(36)9-7-5-4-6-8-14-38-35(46)43(27)18-22/h7,9,12-13,16,19-23,27H,4-6,8,10-11,14-15,17-18H2,1-3H3,(H,38,46)(H,41,44)(H,42,45)/b9-7-/t21-,22-,27+,36-/m1/s1
PDB

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US Patent
 0.100n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123415
PNG
(US8741926, 95 | US8754106, 95)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)NCCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C37H45ClN6O7S2/c1-21(2)26-20-52-33(41-26)25-17-29(24-11-12-28(50-4)30(38)31(24)40-25)51-23-16-27-32(45)42-37(34(46)43-53(48,49)36(3)13-14-36)18-22(37)10-8-6-5-7-9-15-39-35(47)44(27)19-23/h8,10-12,17,20-23,27H,5-7,9,13-16,18-19H2,1-4H3,(H,39,47)(H,42,45)(H,43,46)/b10-8-/t22-,23-,27+,37-/m1/s1
PDB
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US Patent
 0.100 -58.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM124107
PNG
(US8754105, 23)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4N(C3)C(=O)OCCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1 |r,c:21|
Show InChI InChI=1S/C35H38N4O8S/c1-45-24-12-15-27-29(17-24)36-28(22-9-5-4-6-10-22)19-31(27)47-25-18-30-32(40)37-35(33(41)38-48(43,44)26-13-14-26)20-23(35)11-7-2-3-8-16-46-34(42)39(30)21-25/h4-7,9-12,15,17,19,23,25-26,30H,2-3,8,13-14,16,18,20-21H2,1H3,(H,37,40)(H,38,41)/b11-7-/t23-,25-,30+,35-/m1/s1
PDB

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 0.200 -56.3n/an/an/an/an/a7.530



Medivir AB; Janssen R&D Ireland

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754105 (2014)


BindingDB Entry DOI: 10.7270/Q2QC0250
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123414
PNG
(US8741926, 48 | US8754106, 48)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C39H49N5O7S2/c1-22(2)30-21-52-35(41-30)29-19-32(26-12-13-31(50-6)23(3)33(26)40-29)51-25-17-27-28(18-25)36(46)44(5)16-10-8-7-9-11-24-20-39(24,42-34(27)45)37(47)43-53(48,49)38(4)14-15-38/h9,11-13,19,21-22,24-25,27-28H,7-8,10,14-18,20H2,1-6H3,(H,42,45)(H,43,47)/b11-9-/t24-,25-,27-,28-,39-/m1/s1
PDB

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 0.25n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123414
PNG
(US8741926, 48 | US8754106, 48)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C39H49N5O7S2/c1-22(2)30-21-52-35(41-30)29-19-32(26-12-13-31(50-6)23(3)33(26)40-29)51-25-17-27-28(18-25)36(46)44(5)16-10-8-7-9-11-24-20-39(24,42-34(27)45)37(47)43-53(48,49)38(4)14-15-38/h9,11-13,19,21-22,24-25,27-28H,7-8,10,14-18,20H2,1-6H3,(H,42,45)(H,43,47)/b11-9-/t24-,25-,27-,28-,39-/m1/s1
PDB
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 0.25 -55.7n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123412
PNG
(US8741926, 57 | US8754106, 57)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C38H46ClN5O7S2/c1-21(2)28-20-52-34(41-28)27-18-30(24-11-12-29(50-5)31(39)32(24)40-27)51-23-16-25-26(17-23)35(46)44(4)15-9-7-6-8-10-22-19-38(22,42-33(25)45)36(47)43-53(48,49)37(3)13-14-37/h8,10-12,18,20-23,25-26H,6-7,9,13-17,19H2,1-5H3,(H,42,45)(H,43,47)/b10-8-/t22-,23-,25-,26-,38-/m1/s1
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 0.300n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169100
PNG
(CHEMBL191260 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C36H48N6O7S/c1-21(2)16-28(33(37)45)40-34(46)23(5)39-31(44)17-30(43)29(19-49-18-24-9-11-25(12-10-24)26-13-15-50-20-26)41-36(48)32(22(3)4)42-35(47)27-8-6-7-14-38-27/h6-15,20-23,28-30,32,43H,16-19H2,1-5H3,(H2,37,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t23-,28-,29-,30-,32-/m0/s1
PDB
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PubMed
 0.300n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169098
PNG
(CHEMBL264770 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)19-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-14-16-28(17-15-26)27-11-7-6-8-12-27)43-38(50)34(24(3)4)44-37(49)29-13-9-10-18-40-29/h6-18,23-25,30-32,34,45H,19-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
PDB
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 0.300n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM123412
PNG
(US8741926, 57 | US8754106, 57)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3(C)CC3)cc(nc2c1Cl)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C38H46ClN5O7S2/c1-21(2)28-20-52-34(41-28)27-18-30(24-11-12-29(50-5)31(39)32(24)40-27)51-23-16-25-26(17-23)35(46)44(4)15-9-7-6-8-10-22-19-38(22,42-33(25)45)36(47)43-53(48,49)37(3)13-14-37/h8,10-12,18,20-23,25-26H,6-7,9,13-17,19H2,1-5H3,(H,42,45)(H,43,47)/b10-8-/t22-,23-,25-,26-,38-/m1/s1
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 0.300 -55.3n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169104
PNG
(CHEMBL371417 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(c1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C36H48N6O7S/c1-21(2)15-28(33(37)45)40-34(46)23(5)39-31(44)17-30(43)29(19-49-18-24-9-8-10-25(16-24)26-12-14-50-20-26)41-36(48)32(22(3)4)42-35(47)27-11-6-7-13-38-27/h6-14,16,20-23,28-30,32,43H,15,17-19H2,1-5H3,(H2,37,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t23-,28-,29-,30-,32-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169103
PNG
(CHEMBL191130 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccc2OCOc2c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C39H50N6O9/c1-22(2)16-29(36(40)48)43-37(49)24(5)42-34(47)18-31(46)30(44-39(51)35(23(3)4)45-38(50)28-8-6-7-15-41-28)20-52-19-25-9-11-26(12-10-25)27-13-14-32-33(17-27)54-21-53-32/h6-15,17,22-24,29-31,35,46H,16,18-21H2,1-5H3,(H2,40,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t24-,29-,30-,31-,35-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50485121
PNG
(CHEMBL2030954)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C |r|
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...

J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50336504
PNG
((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The aim of this in vitro assay was to measure the inhibition of HCV NS3/4A protease complexes by the compounds of the present invention. This assay p...

US Patent US8754106 (2014)


BindingDB Entry DOI: 10.7270/Q2V40SWX
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 0.5n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus)		BDBM50336504
PNG
((2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl...)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C/[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C |r,c:22|
Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1
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 0.5 -54.0n/an/an/an/an/a7.530



Janssen R&D Ireland; Medivir AB

US Patent


Assay Description
The inhibition of full-length hepatitis C NS3 protease enzyme was measured essentially as described in Poliakov, 2002 Prot Expression & Purification ...

US Patent US8741926 (2014)


BindingDB Entry DOI: 10.7270/Q2Z31XBC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Plasmepsin II


(Plasmodium falciparum)		BDBM7974
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C31H44N6O6/c1-18(2)15-24(28(32)40)36-29(41)20(5)34-26(39)17-25(38)23(16-21-11-7-6-8-12-21)35-31(43)27(19(3)4)37-30(42)22-13-9-10-14-33-22/h6-14,18-20,23-25,27,38H,15-17H2,1-5H3,(H2,32,40)(H,34,39)(H,35,43)(H,36,41)(H,37,42)/t20-,23-,24-,25-,27-/m0/s1
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 0.560n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM7974
PNG
((3S,4S)-N-[(1S)-1-{[(1S)-1-carbamoyl-3-methylbutyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r|
Show InChI InChI=1S/C31H44N6O6/c1-18(2)15-24(28(32)40)36-29(41)20(5)34-26(39)17-25(38)23(16-21-11-7-6-8-12-21)35-31(43)27(19(3)4)37-30(42)22-13-9-10-14-33-22/h6-14,18-20,23-25,27,38H,15-17H2,1-5H3,(H2,32,40)(H,34,39)(H,35,43)(H,36,41)(H,37,42)/t20-,23-,24-,25-,27-/m0/s1
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 0.560 -52.3n/an/an/an/an/a4.522



Linkoping University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...

J Med Chem 47: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169106
PNG
(CHEMBL363286 | Pyridine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(c1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)18-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-12-11-15-28(19-26)27-13-7-6-8-14-27)43-38(50)34(24(3)4)44-37(49)29-16-9-10-17-40-29/h6-17,19,23-25,30-32,34,45H,18,20-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50485126
PNG
(CHEMBL2030953)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1cccnc1)C(C)(C)C |r|
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-16-18-30(19-17-29)32-14-10-21-43-25-32)22-20-42(24-28-11-6-5-7-12-28)35(49)27-47(39(42)51)36-33-15-9-8-13-31(33)23-34(36)48/h5-19,21,25,34-37,48-49H,20,22-24,26-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...

J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50169103
PNG
(CHEMBL191130 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccc2OCOc2c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C39H50N6O9/c1-22(2)16-29(36(40)48)43-37(49)24(5)42-34(47)18-31(46)30(44-39(51)35(23(3)4)45-38(50)28-8-6-7-15-41-28)20-52-19-25-9-11-26(12-10-25)27-13-14-32-33(17-27)54-21-53-32/h6-15,17,22-24,29-31,35,46H,16,18-21H2,1-5H3,(H2,40,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t24-,29-,30-,31-,35-/m0/s1
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 0.700n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the human Cathepsin D

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50485130
PNG
(CHEMBL2031103)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC1(Cc2ccccc2)C(O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C |r|
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35?,36+,37-,42?/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...

J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50485120
PNG
(CHEMBL2030952)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1cccnc1)C(C)(C)C |r|
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-16-18-30(19-17-29)32-14-10-21-43-25-32)22-20-42(24-28-11-6-5-7-12-28)35(49)27-47(39(42)51)36-33-15-9-8-13-31(33)23-34(36)48/h5-19,21,25,34-37,48-49H,20,22-24,26-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...

J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM348
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H46N4O8/c1-19(2)23(29(39)33-5)35-31(41)27(43-17-21-13-9-7-10-14-21)25(37)26(38)28(44-18-22-15-11-8-12-16-22)32(42)36-24(20(3)4)30(40)34-6/h7-16,19-20,23-28,37-38H,17-18H2,1-6H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)/t23-,24-,25+,26+,27+,28+/m0/s1
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 0.800 -52.8n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50169098
PNG
(CHEMBL264770 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)19-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-14-16-28(17-15-26)27-11-7-6-8-12-27)43-38(50)34(24(3)4)44-37(49)29-13-9-10-18-40-29/h6-18,23-25,30-32,34,45H,19-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Beta-secretase 1


(Homo sapiens (Human))		BDBM50307380
PNG
(CHEMBL589771 | N-[(1S,2S,4R)-4-((S)-1-Benzylcarbam...)
Show SMILES CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C44H53F2N5O9S/c1-27(2)40(44(56)47-24-29-13-9-7-10-14-29)50-43(55)39(59-5)23-38(52)37(25-60-36-21-33(45)20-34(46)22-36)49-42(54)32-17-31(18-35(19-32)51(4)26-61(6,57)58)41(53)48-28(3)30-15-11-8-12-16-30/h7-22,27-28,37-40,52H,23-26H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H,50,55)/t28-,37+,38+,39-,40+/m1/s1
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<1n/an/an/an/an/an/an/an/a



Stockholm University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in Escherichia coli cells (BL21(DE3) by TRF assay

J Med Chem 53: 1458-64 (2010)


Article DOI: 10.1021/jm901168f
BindingDB Entry DOI: 10.7270/Q2DR2VKN
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169105
PNG
(CHEMBL370086 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C31H40N4O5S/c1-4-5-14-33-28(37)17-27(36)26(19-40-18-22-9-11-23(12-10-22)24-13-16-41-20-24)34-31(39)29(21(2)3)35-30(38)25-8-6-7-15-32-25/h6-13,15-16,20-21,26-27,29,36H,4-5,14,17-19H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26-,27-,29-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169109
PNG
(CHEMBL190290 | Pyridine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)13-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-8-10-22(33)14-21)38-32(45)28(19(3)4)39-31(44)23-11-6-7-12-35-23/h6-12,14,18-20,24-26,28,40H,13,15-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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 1n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50169103
PNG
(CHEMBL191130 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccc2OCOc2c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C39H50N6O9/c1-22(2)16-29(36(40)48)43-37(49)24(5)42-34(47)18-31(46)30(44-39(51)35(23(3)4)45-38(50)28-8-6-7-15-41-28)20-52-19-25-9-11-26(12-10-25)27-13-14-32-33(17-27)54-21-53-32/h6-15,17,22-24,29-31,35,46H,16,18-21H2,1-5H3,(H2,40,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t24-,29-,30-,31-,35-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50169100
PNG
(CHEMBL191260 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C36H48N6O7S/c1-21(2)16-28(33(37)45)40-34(46)23(5)39-31(44)17-30(43)29(19-49-18-24-9-11-25(12-10-24)26-13-15-50-20-26)41-36(48)32(22(3)4)42-35(47)27-8-6-7-14-38-27/h6-15,20-23,28-30,32,43H,16-19H2,1-5H3,(H2,37,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t23-,28-,29-,30-,32-/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM353
PNG
((2R,3R,4R,5R)-2,5-bis[(2,4-difluorophenyl)methoxy]...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-7-9-19(33)11-21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-8-10-20(34)12-22(18)36/h7-12,15-16,23-28,41-42H,13-14H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,25+,26+,27+,28+/m0/s1
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 1.12 -51.9n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM358
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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 1.22 -51.7n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM352
PNG
((2R,3R,4R,5R)-2,5-bis[(2,3-difluorophenyl)methoxy]...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1F)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-9-7-11-19(33)21(17)35)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-10-8-12-20(34)22(18)36/h7-12,15-16,23-28,41-42H,13-14H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,25+,26+,27+,28+/m0/s1
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 1.28 -51.6n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))		BDBM50169104
PNG
(CHEMBL371417 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(c1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C36H48N6O7S/c1-21(2)15-28(33(37)45)40-34(46)23(5)39-31(44)17-30(43)29(19-49-18-24-9-8-10-25(16-24)26-12-14-50-20-26)41-36(48)32(22(3)4)42-35(47)27-11-6-7-13-38-27/h6-14,16,20-23,28-30,32,43H,15,17-19H2,1-5H3,(H2,37,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t23-,28-,29-,30-,32-/m0/s1
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 1.60n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the human Cathepsin D

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM365
PNG
((2R,3R,4R,5R)-2,5-bis[(2,6-difluorophenyl)methoxy]...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H36F4N2O8/c39-25-11-5-12-26(40)23(25)17-51-35(37(49)43-31-21-9-3-1-7-19(21)15-29(31)45)33(47)34(48)36(52-18-24-27(41)13-6-14-28(24)42)38(50)44-32-22-10-4-2-8-20(22)16-30(32)46/h1-14,29-36,45-48H,15-18H2,(H,43,49)(H,44,50)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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 1.64 -51.0n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM363
PNG
((2R,3R,4R,5R)-2,5-bis[(2,4-difluorophenyl)methoxy]...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccc(F)cc1F)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C38H36F4N2O8/c39-23-11-9-21(27(41)15-23)17-51-35(37(49)43-31-25-7-3-1-5-19(25)13-29(31)45)33(47)34(48)36(52-18-22-10-12-24(40)16-28(22)42)38(50)44-32-26-8-4-2-6-20(26)14-30(32)46/h1-12,15-16,29-36,45-48H,13-14,17-18H2,(H,43,49)(H,44,50)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1
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 1.65 -51.0n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50485118
PNG
(CHEMBL2030950)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r|
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-17-19-30(20-18-29)33-16-10-11-22-43-33)23-21-42(25-28-12-6-5-7-13-28)35(49)27-47(39(42)51)36-32-15-9-8-14-31(32)24-34(36)48/h5-20,22,34-37,48-49H,21,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35-,36+,37-,42+/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...

J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50485122
PNG
(CHEMBL2030955)
Show SMILES COC(=O)N[C@H](C(=O)NN(CC[C@]1(Cc2ccccc2)[C@@H](O)CN([C@@H]2[C@H](O)Cc3ccccc23)C1=O)Cc1ccc(cc1)-c1ccncc1)C(C)(C)C |r|
Show InChI InChI=1S/C42H49N5O6/c1-41(2,3)37(44-40(52)53-4)38(50)45-46(26-29-14-16-30(17-15-29)31-18-21-43-22-19-31)23-20-42(25-28-10-6-5-7-11-28)35(49)27-47(39(42)51)36-33-13-9-8-12-32(33)24-34(36)48/h5-19,21-22,34-37,48-49H,20,23-27H2,1-4H3,(H,44,52)(H,45,50)/t34-,35+,36+,37-,42+/m1/s1
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 1.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli using DABCYL-Abu-Ser-Gln-ASN-Tyr-Pro-Ile-Val-Gln-EDANS as substrate preincubated for 20 min...

J Med Chem 55: 2724-36 (2012)


Article DOI: 10.1021/jm201620t
BindingDB Entry DOI: 10.7270/Q2C25086
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM355
PNG
((2R,3R,4R,5R)-2,5-bis[(2,6-difluorophenyl)methoxy]...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1c(F)cccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1c(F)cccc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H42F4N4O8/c1-15(2)23(29(43)37-5)39-31(45)27(47-13-17-19(33)9-7-10-20(17)34)25(41)26(42)28(32(46)40-24(16(3)4)30(44)38-6)48-14-18-21(35)11-8-12-22(18)36/h7-12,15-16,23-28,41-42H,13-14H2,1-6H3,(H,37,43)(H,38,44)(H,39,45)(H,40,46)/t23-,24-,25+,26+,27+,28+/m0/s1
PDB

UniProtKB/SwissProt

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PubMed
 1.73 -50.8n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM351
PNG
((2R,3R,4R,5R)-2,5-bis[(4-fluorophenyl)methoxy]-3,4...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(F)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(F)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H44F2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-7-11-21(33)12-8-19)25(39)26(40)28(46-16-20-9-13-22(34)14-10-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
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UniProtKB/SwissProt

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 1.79 -50.8n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM350
PNG
((2R,3R,4R,5R)-2,5-bis[(3-fluorophenyl)methoxy]-3,4...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1cccc(F)c1)[C@H](O)[C@@H](O)[C@@H](OCc1cccc(F)c1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H44F2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-9-7-11-21(33)13-19)25(39)26(40)28(46-16-20-10-8-12-22(34)14-20)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
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UniProtKB/SwissProt

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 1.83 -50.7n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)		BDBM50169110
PNG
(CHEMBL364630 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C33H42N4O5/c1-4-5-18-35-30(39)20-29(38)28(22-42-21-24-14-16-26(17-15-24)25-11-7-6-8-12-25)36-33(41)31(23(2)3)37-32(40)27-13-9-10-19-34-27/h6-17,19,23,28-29,31,38H,4-5,18,20-22H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)/t28-,29-,31-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PubMed
 1.90n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin II


(Plasmodium falciparum)		BDBM50169104
PNG
(CHEMBL371417 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(c1)-c1ccsc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C36H48N6O7S/c1-21(2)15-28(33(37)45)40-34(46)23(5)39-31(44)17-30(43)29(19-49-18-24-9-8-10-25(16-24)26-12-14-50-20-26)41-36(48)32(22(3)4)42-35(47)27-11-6-7-13-38-27/h6-14,16,20-23,28-30,32,43H,15,17-19H2,1-5H3,(H2,37,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t23-,28-,29-,30-,32-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
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UniChem

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Article
PubMed
 1.90n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum

J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587]


(Human immunodeficiency virus type 1)		BDBM349
PNG
((2R,3R,4R,5R)-2,5-bis[(2-fluorophenyl)methoxy]-3,4...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1F)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C |r|
Show InChI InChI=1S/C32H44F2N4O8/c1-17(2)23(29(41)35-5)37-31(43)27(45-15-19-11-7-9-13-21(19)33)25(39)26(40)28(46-16-20-12-8-10-14-22(20)34)32(44)38-24(18(3)4)30(42)36-6/h7-14,17-18,23-28,39-40H,15-16H2,1-6H3,(H,35,41)(H,36,42)(H,37,43)(H,38,44)/t23-,24-,25+,26+,27+,28+/m0/s1
PDB

UniProtKB/SwissProt

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PubMed
 1.92 -50.6n/an/an/an/an/a5.030



Linkoping University



Assay Description
A fluorimetric assay was used to determine the effects of the inhibitors on HIV-1 protease. This assay used an internally quenched fluorescent peptid...

J Med Chem 44: 3083-91 (2001)


Article DOI: 10.1021/jm001134q
BindingDB Entry DOI: 10.7270/Q2DZ06GR
More data for this
Ligand-Target Pair
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