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Compile Data Set for Download or QSAR

Found 315 hits with Last Name = 'kim' and Initial = 'cu'   
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
Neuraminidase A


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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1 -53.4 5n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50282061
PNG
(1-((2R,4S,5R)-5-Ethynyl-4-hydroxy-tetrahydro-furan...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@H](O2)C#C)c(=O)[nH]c1=O
Show InChI InChI=1S/C11H12N2O4/c1-3-8-7(14)4-9(17-8)13-5-6(2)10(15)12-11(13)16/h1,5,7-9,14H,4H2,2H3,(H,12,15,16)/t7-,8+,9+/m0/s1
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HSV-1 Thymidine kinase


Bioorg Med Chem Lett 3: 1571-1576 (1993)


Article DOI: 10.1016/S0960-894X(00)80020-7
BindingDB Entry DOI: 10.7270/Q28P60F3
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50282067
PNG
(1-((2R,4S,5S)-4-Hydroxy-5-methoxy-tetrahydro-furan...)
Show SMILES CO[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O5/c1-5-4-12(10(15)11-8(5)14)7-3-6(13)9(16-2)17-7/h4,6-7,9,13H,3H2,1-2H3,(H,11,14,15)/t6-,7+,9-/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HSV-1 Thymidine kinase


Bioorg Med Chem Lett 3: 1571-1576 (1993)


Article DOI: 10.1016/S0960-894X(00)80020-7
BindingDB Entry DOI: 10.7270/Q28P60F3
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50282063
PNG
(1-[(2R,4S,5S)-4-Hydroxy-5-(3-phenyl-propoxy)-tetra...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](OCCCc3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C18H22N2O5/c1-12-11-20(18(23)19-16(12)22)15-10-14(21)17(25-15)24-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,11,14-15,17,21H,5,8-10H2,1H3,(H,19,22,23)/t14-,15+,17-/m0/s1
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4.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HSV-1 Thymidine kinase


Bioorg Med Chem Lett 3: 1571-1576 (1993)


Article DOI: 10.1016/S0960-894X(00)80020-7
BindingDB Entry DOI: 10.7270/Q28P60F3
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50282072
PNG
(1-((2R,4S,5S)-4-Hydroxy-5-phenethyloxy-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](OCCc3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H20N2O5/c1-11-10-19(17(22)18-15(11)21)14-9-13(20)16(24-14)23-8-7-12-5-3-2-4-6-12/h2-6,10,13-14,16,20H,7-9H2,1H3,(H,18,21,22)/t13-,14+,16-/m0/s1
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2.60E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HSV-1 Thymidine kinase


Bioorg Med Chem Lett 3: 1571-1576 (1993)


Article DOI: 10.1016/S0960-894X(00)80020-7
BindingDB Entry DOI: 10.7270/Q28P60F3
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM5210
PNG
(3-carbamimidamido-4-acetamido-5-[(1S,2R)-1,2,3-tri...)
Show SMILES CC(=O)Nc1c(cc(cc1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N |r|
Show InChI InChI=1S/C13H18N4O6/c1-5(19)16-10-7(11(21)9(20)4-18)2-6(12(22)23)3-8(10)17-13(14)15/h2-3,9,11,18,20-21H,4H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t9-,11+/m1/s1
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>1.00E+5>-23.7>1.00E+5n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50052738
PNG
((2R,3R,4R,5R,6R,7R)-2,7-Dibenzyl-1,1-dioxo-3,6-bis...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](OCc2cncs2)[C@@H](Cc2ccccc2)S(=O)(=O)[C@H](Cc2ccccc2)[C@@H]1OCc1cncs1
Show InChI InChI=1S/C28H30N2O6S3/c31-25-26(32)28(36-16-22-14-30-18-38-22)24(12-20-9-5-2-6-10-20)39(33,34)23(11-19-7-3-1-4-8-19)27(25)35-15-21-13-29-17-37-21/h1-10,13-14,17-18,23-28,31-32H,11-12,15-16H2/t23-,24-,25-,26-,27+,28+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Concentration needed to inhibit HIV- protease activity by 50%.


J Med Chem 39: 3431-4 (1996)


Article DOI: 10.1021/jm960340o
BindingDB Entry DOI: 10.7270/Q22N51DG
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5003
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-{[(3S)-1-phenylpe...)
Show SMILES CC[C@@H](CCc1ccccc1)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:14|
Show InChI InChI=1S/C20H28N2O4/c1-3-16(10-9-14-7-5-4-6-8-14)26-18-12-15(20(24)25)11-17(21)19(18)22-13(2)23/h4-8,12,16-19H,3,9-11,21H2,1-2H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50137405
PNG
(CHEMBL176975 | Carbamic acid (3R,4S,5S,6R)-5-metho...)
Show SMILES [#6]-[#8]-[#6@@H]-1-[#6@@H](-[#6]-[#6][C@]2([#6]-[#8]2)[#6@H]-1[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](/[#6])-[#6])-[#8]-[#6](-[#7])=O
Show InChI InChI=1S/C17H27NO5/c1-10(2)5-6-12-16(3,23-12)14-13(20-4)11(22-15(18)19)7-8-17(14)9-21-17/h5,11-14H,6-9H2,1-4H3,(H2,18,19)/t11-,12-,13-,14-,16+,17+/m1/s1
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n/an/a 0.390n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50137403
PNG
(Acetyl-carbamic acid (3R,4S,5S,6R)-5-methoxy-4-[(R...)
Show SMILES [#6]-[#8]-[#6@@H]-1-[#6@@H](-[#6]-[#6][C@]2([#6]-[#8]2)[#6@H]-1[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](\[#6])-[#6])-[#8]-[#6](=O)-[#7]-[#6](Cl)=O
Show InChI InChI=1S/C18H26ClNO6/c1-10(2)5-6-12-17(3,26-12)14-13(23-4)11(7-8-18(14)9-24-18)25-16(22)20-15(19)21/h5,11-14H,6-9H2,1-4H3,(H,20,21,22)/t11-,12-,13-,14-,17+,18+/m1/s1
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n/an/a 0.430n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5013
PNG
((3R,4R,5S)-4-Acetamido-5-guanidinyl-3-(1-ethylprop...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C15H26N4O4/c1-4-10(5-2)23-12-7-9(14(21)22)6-11(19-15(16)17)13(12)18-8(3)20/h7,10-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t11-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5011
PNG
((3R,4R,5S)-3-[(2R)-butan-2-yloxy]-5-carbamimidamid...)
Show SMILES CC[C@@H](C)O[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O |r,c:6|
Show InChI InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10+,11-,12-/m1/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5012
PNG
((3R,4R,5S)-3-[(2S)-butan-2-yloxy]-5-carbamimidamid...)
Show SMILES CC[C@H](C)O[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O |r,c:6|
Show InChI InChI=1S/C14H24N4O4/c1-4-7(2)22-11-6-9(13(20)21)5-10(18-14(15)16)12(11)17-8(3)19/h6-7,10-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t7-,10-,11+,12+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50137404
PNG
(Acetic acid (3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-m...)
Show SMILES [#6]-[#8]-[#6@@H]-1-[#6@@H](-[#6]-[#6][C@]2([#6]-[#8]2)[#6@H]-1[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](/[#6])-[#6])-[#8]-[#6](-[#6])=O
Show InChI InChI=1S/C18H28O5/c1-11(2)6-7-14-17(4,23-14)16-15(20-5)13(22-12(3)19)8-9-18(16)10-21-18/h6,13-16H,7-10H2,1-5H3/t13-,14-,15-,16-,17+,18+/m1/s1
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Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50052740
PNG
((2R,3R,4R,5R,6R,7R)-2,7-Dibenzyl-3,6-bis-benzyloxy...)
Show SMILES O[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)[C@@H](Cc2ccccc2)S(=O)(=O)[C@H](Cc2ccccc2)[C@@H]1OCc1ccccc1
Show InChI InChI=1S/C34H36O6S/c35-31-32(36)34(40-24-28-19-11-4-12-20-28)30(22-26-15-7-2-8-16-26)41(37,38)29(21-25-13-5-1-6-14-25)33(31)39-23-27-17-9-3-10-18-27/h1-20,29-36H,21-24H2/t29-,30-,31-,32-,33+,34+/m1/s1
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Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Concentration needed to inhibit HIV- protease activity by 50%.


J Med Chem 39: 3431-4 (1996)


Article DOI: 10.1021/jm960340o
BindingDB Entry DOI: 10.7270/Q22N51DG
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50113436
PNG
(CHEMBL32838 | fumagillin)
Show SMILES [#6]-[#8]-[#6@@H]-1-[#6@@H](-[#6]-[#6][C@]2([#6]-[#8]2)[#6@H]-1[C@@]1([#6])[#8]-[#6@@H]1-[#6]\[#6]=[#6](/[#6])-[#6])-[#8]-[#6](=O)\[#6]=[#6]\[#6]=[#6]\[#6]=[#6]\[#6]=[#6]\[#6](-[#8])=O
Show InChI InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
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n/an/a 0.630n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50137402
PNG
(4-Ethyl-piperazine-1-carboxylic acid (3R,4S,5S,6R)...)
Show SMILES CCN1CCN(CC1)C(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)C(\C)=N\OCC1CCCCC1
Show InChI InChI=1S/C24H41N3O5/c1-4-26-12-14-27(15-13-26)23(28)32-20-10-11-24(17-30-24)21(22(20)29-3)18(2)25-31-16-19-8-6-5-7-9-19/h19-22H,4-17H2,1-3H3/b25-18+/t20-,21+,22-,24+/m1/s1
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Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)


Bioorg Med Chem Lett 7: 1837-1842 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2DN45JN
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50052739
PNG
((2R,3R,4R,5R,6R,7R)-3,6-Bis-(3-amino-benzyloxy)-2,...)
Show SMILES Nc1cccc(CO[C@@H]2[C@H](O)[C@@H](O)[C@@H](OCc3cccc(N)c3)[C@@H](Cc3ccccc3)S(=O)(=O)[C@@H]2Cc2ccccc2)c1
Show InChI InChI=1S/C34H38N2O6S/c35-27-15-7-13-25(17-27)21-41-33-29(19-23-9-3-1-4-10-23)43(39,40)30(20-24-11-5-2-6-12-24)34(32(38)31(33)37)42-22-26-14-8-16-28(36)18-26/h1-18,29-34,37-38H,19-22,35-36H2/t29-,30-,31-,32-,33+,34+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Gilead Sciences Inc.

Curated by ChEMBL


Assay Description
Concentration needed to inhibit HIV- protease activity by 50%.


J Med Chem 39: 3431-4 (1996)


Article DOI: 10.1021/jm960340o
BindingDB Entry DOI: 10.7270/Q22N51DG
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5000
PNG
((3R,4R,5S)-4-Acetamido-5-amino-3-(1(S)-(2-cyclohex...)
Show SMILES CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:14|
Show InChI InChI=1S/C20H34N2O4/c1-3-16(10-9-14-7-5-4-6-8-14)26-18-12-15(20(24)25)11-17(21)19(18)22-13(2)23/h12,14,16-19H,3-11,21H2,1-2H3,(H,22,23)(H,24,25)/t16-,17-,18+,19+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4997
PNG
((3R,4R,5S)-4-Acetamido-5-amino-3-[(3S)-decyloxy]-1...)
Show SMILES CCCCCCC[C@H](CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:12|
Show InChI InChI=1S/C19H34N2O4/c1-4-6-7-8-9-10-15(5-2)25-17-12-14(19(23)24)11-16(20)18(17)21-13(3)22/h12,15-18H,4-11,20H2,1-3H3,(H,21,22)(H,23,24)/t15-,16-,17+,18+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4995
PNG
((3R,4R,5S)-4-Acetamido-5-amino-3-[[(1S)-1-ethylbut...)
Show SMILES CC[C@@H](CC=C)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H24N2O4/c1-4-6-11(5-2)21-13-8-10(15(19)20)7-12(16)14(13)17-9(3)18/h4,8,11-14H,1,5-7,16H2,2-3H3,(H,17,18)(H,19,20)/t11-,12-,13+,14+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 9: 2811-4 (1999)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q26H4FMM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50137408
PNG
(CHEMBL172883 | Carbamic acid (3R,4S,5S,6R)-4-{1-[(...)
Show SMILES CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1\C(C)=N\OCc1ccccc1)OC(N)=O
Show InChI InChI=1S/C18H24N2O5/c1-12(20-24-10-13-6-4-3-5-7-13)15-16(22-2)14(25-17(19)21)8-9-18(15)11-23-18/h3-7,14-16H,8-11H2,1-2H3,(H2,19,21)/b20-12+/t14-,15+,16-,18+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50137406
PNG
(Acetic acid (3R,4S,5S,6R)-4-{1-[(E)-benzyloxyimino...)
Show SMILES CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1\C(C)=N\OCc1ccccc1)OC(C)=O
Show InChI InChI=1S/C19H25NO5/c1-13(20-24-11-15-7-5-4-6-8-15)17-18(22-3)16(25-14(2)21)9-10-19(17)12-23-19/h4-8,16-18H,9-12H2,1-3H3/b20-13+/t16-,17+,18-,19+/m1/s1
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Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (Human))
BDBM50137409
PNG
(CHEMBL369152 | Carbamic acid (3R,4S,5S,6R)-4-((E)-...)
Show SMILES [#6]-[#8]-[#6@@H]-1-[#6@@H](-[#6]-[#6][C@]2([#6]-[#8]2)[#6@H]-1\[#6](-[#6])=[#6]\[#6]\[#6]=[#6](/[#6])-[#6])-[#8]-[#6](-[#7])=O
Show InChI InChI=1S/C17H27NO4/c1-11(2)6-5-7-12(3)14-15(20-4)13(22-16(18)19)8-9-17(14)10-21-17/h6-7,13-15H,5,8-10H2,1-4H3,(H2,18,19)/b12-7+/t13-,14+,15-,17+/m1/s1
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Gilead Sciences

Curated by ChEMBL


Assay Description
Inhibitory activity against Methionine aminopeptidase 2


Bioorg Med Chem Lett 14: 91-4 (2003)


BindingDB Entry DOI: 10.7270/Q27P8ZXD
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5009
PNG
((3R,4R,5S)-4-Acetamido-5-guanidinyl-3-propoxy-1-cy...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O |r,c:5|
Show InChI InChI=1S/C13H22N4O4/c1-3-4-21-10-6-8(12(19)20)5-9(17-13(14)15)11(10)16-7(2)18/h6,9-11H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H4,14,15,17)/t9-,10+,11+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1021/jm048989d
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50289699
PNG
((3R,4R,5S)-4-Acetylamino-5-guanidino-3-propoxy-cyc...)
Show SMILES [#6]-[#6]-[#6]-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O |c:5|
Show InChI InChI=1S/C13H22N4O4/c1-3-4-21-10-6-8(12(19)20)5-9(17-13(14)15)11(10)16-7(2)18/h6,9-11H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H4,14,15,17)/t9-,10+,11+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)


Bioorg Med Chem Lett 7: 1837-1842 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2DN45JN
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4993
PNG
((3R,4R,5S)-5-amino-3-[(2S)-butan-2-yloxy]-4-acetam...)
Show SMILES CC[C@H](C)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:6|
Show InChI InChI=1S/C13H22N2O4/c1-4-7(2)19-11-6-9(13(17)18)5-10(14)12(11)15-8(3)16/h6-7,10-12H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t7-,10-,11+,12+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97761
PNG
(US8476225, 22)
Show SMILES COc1ccc(cc1)S(=O)(=O)N1C[C@H](N(C1)C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C32H45N5O10S2/c1-6-20-17-32(20,29(40)35-48(42,43)23-15-16-23)34-27(38)25-18-36(49(44,45)24-13-11-21(46-5)12-14-24)19-37(25)28(39)26(31(2,3)4)33-30(41)47-22-9-7-8-10-22/h6,11-14,20,22-23,25-26H,1,7-10,15-19H2,2-5H3,(H,33,41)(H,34,38)(H,35,40)/t20-,25+,26-,32-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97773
PNG
(US8476225, 34)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C37H47N5O7S/c1-5-26-21-37(26,34(45)40-50(47,48)29-19-20-29)39-32(43)30-22-41(27-17-15-25(16-18-27)24-11-7-6-8-12-24)23-42(30)33(44)31(36(2,3)4)38-35(46)49-28-13-9-10-14-28/h5-8,11-12,15-18,26,28-31H,1,9-10,13-14,19-23H2,2-4H3,(H,38,46)(H,39,43)(H,40,45)/t26-,30+,31-,37-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97758
PNG
(US8476225, 19)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H42ClN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-14-15-22)34-26(38)24-17-36(48(44,45)23-12-10-20(32)11-13-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-8-6-7-9-21/h5,10-13,19,21-22,24-25H,1,6-9,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97753
PNG
(US8476225, 14)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(Br)cc1 |r|
Show InChI InChI=1S/C31H42BrN5O9S2/c1-5-19-16-31(19,28(40)35-47(42,43)22-14-15-22)34-26(38)24-17-36(48(44,45)23-12-10-20(32)11-13-23)18-37(24)27(39)25(30(2,3)4)33-29(41)46-21-8-6-7-9-21/h5,10-13,19,21-22,24-25H,1,6-9,14-18H2,2-4H3,(H,33,41)(H,34,38)(H,35,40)/t19-,24+,25-,31-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97798
PNG
(US8476225, 59)
Show SMILES CC(C)(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C36H44F3N5O7S/c1-7-24-19-35(24,31(47)42-52(49,50)26-17-18-26)41-29(45)27-20-43(25-15-13-23(14-16-25)22-11-9-8-10-12-22)21-44(27)30(46)28(33(2,3)4)40-32(48)51-34(5,6)36(37,38)39/h7-16,24,26-28H,1,17-21H2,2-6H3,(H,40,48)(H,41,45)(H,42,47)/t24-,27+,28-,35-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5009
PNG
((3R,4R,5S)-4-Acetamido-5-guanidinyl-3-propoxy-1-cy...)
Show SMILES CCCO[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O |r,c:5|
Show InChI InChI=1S/C13H22N4O4/c1-3-4-21-10-6-8(12(19)20)5-9(17-13(14)15)11(10)16-7(2)18/h6,9-11H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H4,14,15,17)/t9-,10+,11+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97799
PNG
(US8476225, 60)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2CN(CN2C1=O)c1ccc(cc1)-c1ccccc1)C(=O)NS(=O)(=O)C1CC1 |r,c:14|
Show InChI InChI=1S/C37H47N5O7S/c1-36(2,3)49-35(46)38-30-15-11-6-4-5-10-14-27-22-37(27,34(45)40-50(47,48)29-20-21-29)39-32(43)31-23-41(24-42(31)33(30)44)28-18-16-26(17-19-28)25-12-8-7-9-13-25/h7-10,12-14,16-19,27,29-31H,4-6,11,15,20-24H2,1-3H3,(H,38,46)(H,39,43)(H,40,45)/b14-10-/t27-,30+,31+,37-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97763
PNG
(US8476225, 24)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccsc1 |r|
Show InChI InChI=1S/C29H41N5O9S3/c1-5-18-14-29(18,26(37)32-45(39,40)20-10-11-20)31-24(35)22-15-33(46(41,42)21-12-13-44-16-21)17-34(22)25(36)23(28(2,3)4)30-27(38)43-19-8-6-7-9-19/h5,12-13,16,18-20,22-23H,1,6-11,14-15,17H2,2-4H3,(H,30,38)(H,31,35)(H,32,37)/t18-,22+,23-,29-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4995
PNG
((3R,4R,5S)-4-Acetamido-5-amino-3-[[(1S)-1-ethylbut...)
Show SMILES CC[C@@H](CC=C)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H24N2O4/c1-4-6-11(5-2)21-13-8-10(15(19)20)7-12(16)14(13)17-9(3)18/h4,8,11-14H,1,5-7,16H2,2-3H3,(H,17,18)(H,19,20)/t11-,12-,13+,14+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5010
PNG
((3R,4R,5S)-3-butoxy-5-carbamimidamido-4-acetamidoc...)
Show SMILES CCCCO[C@@H]1C=C(C[C@H](N=C(N)N)[C@H]1NC(C)=O)C(O)=O |r,c:6|
Show InChI InChI=1S/C14H24N4O4/c1-3-4-5-22-11-7-9(13(20)21)6-10(18-14(15)16)12(11)17-8(2)19/h7,10-12H,3-6H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t10-,11+,12+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5015
PNG
((3S,4R,5S)-5-amino-4-acetamido-2-fluoro-3-(pentan-...)
Show SMILES CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)CC(C(O)=O)=C1F |r,c:18|
Show InChI InChI=1S/C14H23FN2O4/c1-4-8(5-2)21-13-11(15)9(14(19)20)6-10(16)12(13)17-7(3)18/h8,10,12-13H,4-6,16H2,1-3H3,(H,17,18)(H,19,20)/t10-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4996
PNG
((3R,4R,5S)-4-Acetamido-5-amino-3-[[(1R)-1-ethylbut...)
Show SMILES CC[C@H](CC=C)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H24N2O4/c1-4-6-11(5-2)21-13-8-10(15(19)20)7-12(16)14(13)17-9(3)18/h4,8,11-14H,1,5-7,16H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,13-,14-/m1/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97789
PNG
(US8476225, 50)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(cc1)N1CCCCC1 |r|
Show InChI InChI=1S/C36H52N6O9S2/c1-5-24-21-36(24,33(45)39-52(47,48)27-17-18-27)38-31(43)29-22-41(53(49,50)28-15-13-25(14-16-28)40-19-9-6-10-20-40)23-42(29)32(44)30(35(2,3)4)37-34(46)51-26-11-7-8-12-26/h5,13-16,24,26-27,29-30H,1,6-12,17-23H2,2-4H3,(H,37,46)(H,38,43)(H,39,45)/t24-,29+,30-,36-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 41: 2451-60 (1998)


Article DOI: 10.1021/jm980162u
BindingDB Entry DOI: 10.7270/Q2MP51GP
More data for this
Ligand-Target Pair
Serine protease NS3


(Hepatitis C virus genotype 1a (isolate 1) (HCV))
BDBM97760
PNG
(US8476225, 21)
Show SMILES CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CN(C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C32H42F3N5O9S2/c1-5-19-16-31(19,28(43)38-50(45,46)22-14-15-22)37-26(41)24-17-39(51(47,48)23-12-10-20(11-13-23)32(33,34)35)18-40(24)27(42)25(30(2,3)4)36-29(44)49-21-8-6-7-9-21/h5,10-13,19,21-22,24-25H,1,6-9,14-18H2,2-4H3,(H,36,44)(H,37,41)(H,38,43)/t19-,24+,25-,31-/m1/s1
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Gilead Sciences, Inc.

US Patent


Assay Description
Inhibition assay using HCV protease.


US Patent US8476225 (2013)


BindingDB Entry DOI: 10.7270/Q2M32TD9
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 9: 2811-4 (1999)


Article DOI: 10.1021/jm030121k
BindingDB Entry DOI: 10.7270/Q26H4FMM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
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