BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 1153 hits with Last Name = 'samuelsson' 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
NS3/4A protein


(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
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

GoogleScholar
PC cid
PC sid
UniChem

Similars

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
NS3-4A protease


(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
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

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121507
PNG
(2-{[2,5-Bis-benzyloxy-3,4-dihydroxy-5-(2-hydroxy-i...)
Show SMILES CC(C)C(N(C)C(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@@H](O)Cc2ccccc12)C(O)=O
Show InChI InChI=1S/C35H42N2O9/c1-21(2)28(35(43)44)37(3)34(42)32(46-20-23-14-8-5-9-15-23)30(40)29(39)31(45-19-22-12-6-4-7-13-22)33(41)36-27-25-17-11-10-16-24(25)18-26(27)38/h4-17,21,26-32,38-40H,18-20H2,1-3H3,(H,36,41)(H,43,44)/t26-,27?,28?,29+,30+,31+,32+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0540n/an/a 4.42n/an/a 5.97E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM854
PNG
(C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0900n/an/a 1.95n/an/a 2.04E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM854
PNG
(C2-Symmetric inhibitor 12 | CHEMBL127045 | N1,N6-B...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(\C=C\C(=O)OC)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(\C=C\C(=O)OC)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C40H54N4O12/c1-23(2)31(37(49)41-5)43-39(51)35(55-21-27-13-9-25(10-14-27)17-19-29(45)53-7)33(47)34(48)36(40(52)44-32(24(3)4)38(50)42-6)56-22-28-15-11-26(12-16-28)18-20-30(46)54-8/h9-20,23-24,31-36,47-48H,21-22H2,1-8H3,(H,41,49)(H,42,50)(H,43,51)(H,44,52)/b19-17+,20-18+/t31-,32-,33+,34+,35+,36+/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0900 -58.3n/an/an/an/an/a5.030



Uppsala University



Assay Description
Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...


J Med Chem 42: 3835-44 (1999)


Article DOI: 10.1021/jm9910371
BindingDB Entry DOI: 10.7270/Q2T151VX
More data for this
Ligand-Target Pair
NS3/4A protein


(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
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

GoogleScholar
PC cid
PC sid
UniChem

Similars

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
NS3-4A protease


(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
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
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

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
NS3-4A protease


(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
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
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

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
NS3/4A protein


(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
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

GoogleScholar
PC cid
PC sid
UniChem

Similars

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
NS3/4A protein


(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
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

GoogleScholar
PC cid
PC sid
UniChem

Similars

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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM851
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccnc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccnc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.100 -58.0n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12218
PNG
((2R,3R,4R,5R)-N-benzyl-2,5-bis(benzyloxy)-3,4-dihy...)
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)NCc1ccccc1
Show InChI InChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30+,31-,32-,33-,34-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.100 -58.0n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NS3-4A protease


(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
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
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121505
PNG
(2,5-Bis-benzyloxy-3,4-dihydroxy-hexanedioic acid b...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)NC1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H38N2O7/c39-29-20-27-18-10-11-19-28(27)30(29)38-36(43)34(45-23-26-16-8-3-9-17-26)32(41)31(40)33(44-22-25-14-6-2-7-15-25)35(42)37-21-24-12-4-1-5-13-24/h1-19,29-34,39-41H,20-23H2,(H,37,42)(H,38,43)/t29-,30?,31-,32-,33-,34-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.100n/an/a 70n/an/a 1.01E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
NS3/4A protein


(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
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

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50066918
PNG
((2R,3R,4R,5R)-2,5-Bis-benzyloxy-3,4-dihydroxy-hexa...)
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
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.200n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay


J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.200 -56.3n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.230n/an/a 0.315n/an/a 8.17E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50121499
PNG
(5,6-Dihydroxy-1,3-bis-(4-hydroxymethyl-benzyl)-4,7...)
Show SMILES OCc1ccc(CN2C(COc3ccccc3)[C@H](O)[C@@H](O)C(COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31?,32?,33-,34-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.230n/an/a 7n/an/a 7.06E+9n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM18137
PNG
(AMP | CHEMBL752 | [(2R,3S,4R,5R)-5-adenin-9-yl-3,4...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
0.230n/an/a 1.13n/an/a 4.43E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
NS3-4A protease


(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
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
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
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
NS3/4A protein


(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
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

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM150
PNG
((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...)
Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1
Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEBI
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.270n/an/a 3.83n/an/a 2.52E+10n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
NS3-4A protease


(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
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
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
NS3/4A protein


(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
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
PDB

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM855
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.300 -55.3n/an/an/an/an/a5.030



Uppsala University



Assay Description
Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...


J Med Chem 42: 3835-44 (1999)


Article DOI: 10.1021/jm9910371
BindingDB Entry DOI: 10.7270/Q2T151VX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM851
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1cccnc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1cccnc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C42H52N6O8/c1-25(2)33(39(51)43-5)47-41(53)37(55-23-27-11-15-29(16-12-27)31-9-7-19-45-21-31)35(49)36(50)38(42(54)48-34(26(3)4)40(52)44-6)56-24-28-13-17-30(18-14-28)32-10-8-20-46-22-32/h7-22,25-26,33-38,49-50H,23-24H2,1-6H3,(H,43,51)(H,44,52)(H,47,53)(H,48,54)/t33-,34-,35+,36+,37+,38+/m0/s1
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.300 -55.3n/an/an/an/an/a5.030



Uppsala University



Assay Description
Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...


J Med Chem 42: 3835-44 (1999)


Article DOI: 10.1021/jm9910371
BindingDB Entry DOI: 10.7270/Q2T151VX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM845
PNG
((2R,3R,4R,5R)-2,5-bis[(4-bromophenyl)methoxy]-3,4-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(Br)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C32H44Br2N4O8/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
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.300 -55.3n/an/an/an/an/a5.030



Uppsala University



Assay Description
Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...


J Med Chem 42: 3835-44 (1999)


Article DOI: 10.1021/jm9910371
BindingDB Entry DOI: 10.7270/Q2T151VX
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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
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)
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
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM845
PNG
((2R,3R,4R,5R)-2,5-bis[(4-bromophenyl)methoxy]-3,4-...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(Br)cc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C32H44Br2N4O8/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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.300n/an/a 21n/an/a 8.89E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM855
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-2,5-bis({[4-(2-hydroxy...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C1CCCC(=O)C1=O)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C44H58N4O12/c1-23(2)33(41(55)45-5)47-43(57)39(59-21-25-13-17-27(18-14-25)29-9-7-11-31(49)35(29)51)37(53)38(54)40(44(58)48-34(24(3)4)42(56)46-6)60-22-26-15-19-28(20-16-26)30-10-8-12-32(50)36(30)52/h13-20,23-24,29-30,33-34,37-40,53-54H,7-12,21-22H2,1-6H3,(H,45,55)(H,46,56)(H,47,57)(H,48,58)/t29?,30?,33-,34-,37+,38+,39+,40+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.300n/an/a 18n/an/a 2.93E+4n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

CHEBI
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.310n/an/a 1.07n/an/a 1.53E+6n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM12216
PNG
((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-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]1[C@H](O)Cc2ccccc12)C(C)C
Show InChI InChI=1S/C35H43N3O8/c1-21(2)27(33(42)36-3)37-34(43)31(45-19-22-12-6-4-7-13-22)29(40)30(41)32(46-20-23-14-8-5-9-15-23)35(44)38-28-25-17-11-10-16-24(25)18-26(28)39/h4-17,21,26-32,39-41H,18-20H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/t26-,27+,28+,29-,30-,31-,32-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.400 -54.5n/an/an/an/an/a5.030



Uppsala 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...


Eur J Biochem 270: 1746-58 (2003)


Article DOI: 10.1016/j.bmcl.2008.04.069
BindingDB Entry DOI: 10.7270/Q2NZ85WX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM587
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)[C@@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C34H50N4O6/c1-21(2)27(33(43)35-5)37-31(41)25(19-17-23-13-9-7-10-14-23)29(39)30(40)26(20-18-24-15-11-8-12-16-24)32(42)38-28(22(3)4)34(44)36-6/h7-16,21-22,25-30,39-40H,17-20H2,1-6H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t25-,26-,27+,28+,29-,30-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.400 -54.5n/an/an/an/an/a5.030



Stockholm 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: 3407-16 (2001)


Article DOI: 10.1021/jm0011171
BindingDB Entry DOI: 10.7270/Q2862DND
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(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
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.400n/an/a 11n/an/a 3.55E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
HIV-1 Protease


(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
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
PDB
MMDB

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.400 -54.5n/an/an/an/an/a5.030



Uppsala University



Assay Description
Ki values were determined by using a fluorescent substrate (DABCYL-gamma-Abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS). All incubations were performed a...


J Med Chem 42: 3835-44 (1999)


Article DOI: 10.1021/jm9910371
BindingDB Entry DOI: 10.7270/Q2T151VX
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
Human immunodeficiency virus type 1 protease


(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
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory activity against purified HIV-1 protease expressed in E. coli in sensitive fluorometric assay


J Med Chem 41: 3782-92 (1998)


Article DOI: 10.1021/jm970777b
BindingDB Entry DOI: 10.7270/Q2PK0F93
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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM700
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...)
Show SMILES O[C@H]([C@@H](O)[C@@H](Sc1cccs1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](Sc1cccs1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C32H32N2O6S4/c35-21-15-17-7-1-3-9-19(17)25(21)33-31(39)29(43-23-11-5-13-41-23)27(37)28(38)30(44-24-12-6-14-42-24)32(40)34-26-20-10-4-2-8-18(20)16-22(26)36/h1-14,21-22,25-30,35-38H,15-16H2,(H,33,39)(H,34,40)/t21-,22-,25+,26+,27-,28-,29-,30-/m1/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5 -54.0n/an/an/an/an/a5.030



Stockholm 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: 3402-6 (2001)


Article DOI: 10.1021/jm0011169
BindingDB Entry DOI: 10.7270/Q2R78CCC
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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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
NS3-4A protease


(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
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
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
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 I


(Plasmodium falciparum)
BDBM8007
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2H-1,3-benzodioxol...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C44H44N2O12/c47-31-21-27-9-1-3-11-29(27)37(31)45-43(51)41(53-17-5-7-25-13-15-33-35(19-25)57-23-55-33)39(49)40(50)42(44(52)46-38-30-12-4-2-10-28(30)22-32(38)48)54-18-6-8-26-14-16-34-36(20-26)58-24-56-34/h1-16,19-20,31-32,37-42,47-50H,17-18,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t31-,32-,37+,38+,39-,40-,41-,42-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Uppsala 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: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
NS3/4A protein


(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
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
PDB

GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

US Patent
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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50366785
PNG
(NELFINAVIR)
Show SMILES Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26+,27-,29+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
0.540n/an/a 1.64n/an/a 6.63E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM853
PNG
((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S)-2-methyl...)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccc(cc1)-c1nccs1)[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)-c1nccs1)C(=O)N[C@@H](C(C)C)C(=O)NC)C(C)C
Show InChI InChI=1S/C38H48N6O8S2/c1-21(2)27(33(47)39-5)43-35(49)31(51-19-23-7-11-25(12-8-23)37-41-15-17-53-37)29(45)30(46)32(36(50)44-28(22(3)4)34(48)40-6)52-20-24-9-13-26(14-10-24)38-42-16-18-54-38/h7-18,21-22,27-32,45-46H,19-20H2,1-6H3,(H,39,47)(H,40,48)(H,43,49)(H,44,50)/t27-,28-,29+,30+,31+,32+/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
0.550n/an/a 0.643n/an/a 4.77E+5n/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Association rate constant for the interaction between inhibitor and HIV-1 protease


J Med Chem 45: 5430-9 (2002)


Article DOI: 10.1021/jm0208370
BindingDB Entry DOI: 10.7270/Q2GH9JP4
More data for this
Ligand-Target Pair
Plasmepsin 2


(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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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 2


(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
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
Displayed 1 to 50 (of 1153 total )  |  Next  |  Last  >>
Jump to: