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Compile Data Set for Download or QSAR

Found 64 hits with Last Name = 'landro' and Initial = 'j'   
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
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135430
PNG
(CHEMBL434033 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(O)=O)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C36H48N4O9/c1-6-26(20-41)37-33(45)28-18-27(49-36(48)25-16-15-23-11-7-8-12-24(23)17-25)19-40(28)35(47)32(22(4)5)39-34(46)31(21(2)3)38-29(42)13-9-10-14-30(43)44/h7-8,11-12,15-17,20-22,26-28,31-32H,6,9-10,13-14,18-19H2,1-5H3,(H,37,45)(H,38,42)(H,39,46)(H,43,44)/t26-,27+,28-,31+,32-/m0/s1
PDB

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110n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135432
PNG
(CHEMBL340890 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C35H42N6O7/c1-6-25(19-42)38-32(44)28-16-26(48-35(47)24-12-11-22-9-7-8-10-23(22)15-24)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-13-14-37-27/h7-15,17,19-21,25-26,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,28-,29+,30+/m0/s1
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135437
PNG
(3,4-Dihydro-2H-quinoline-1-carboxylic acid (3R,5S)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCCc2ccccc12)C=O
Show InChI InChI=1S/C34H45N7O7/c1-6-23(19-42)37-31(44)27-16-24(48-34(47)40-15-9-11-22-10-7-8-12-26(22)40)18-41(27)33(46)29(21(4)5)39-32(45)28(20(2)3)38-30(43)25-17-35-13-14-36-25/h7-8,10,12-14,17,19-21,23-24,27-29H,6,9,11,15-16,18H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/t23-,24+,27-,28+,29+/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135442
PNG
((S)-4-Acetylamino-4-[(S)-1-((S)-1-{(S)-1-[(2S,4R)-...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C37H54N6O12/c1-7-24(18-44)39-35(52)28-15-25(55-19-23-11-9-8-10-12-23)17-43(28)37(54)32(21(4)5)42-36(53)31(20(2)3)41-34(51)27(16-30(48)49)40-33(50)26(38-22(6)45)13-14-29(46)47/h8-12,18,20-21,24-28,31-32H,7,13-17,19H2,1-6H3,(H,38,45)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,46,47)(H,48,49)/t24-,25+,26-,27-,28-,31-,32-/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135429
PNG
(CHEMBL335769 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C35H44N6O6/c1-6-26(19-42)38-33(44)29-16-27(47-20-23-11-12-24-9-7-8-10-25(24)15-23)18-41(29)35(46)31(22(4)5)40-34(45)30(21(2)3)39-32(43)28-17-36-13-14-37-28/h7-15,17,19,21-22,26-27,29-31H,6,16,18,20H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t26-,27+,29-,30+,31+/m0/s1
PDB

UniProtKB/TrEMBL

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1.70E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135439
PNG
(CHEMBL128918 | Naphthalene-1-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)c1cccc2ccccc12)C=O
Show InChI InChI=1S/C35H42N6O7/c1-6-23(19-42)38-32(44)28-16-24(48-35(47)26-13-9-11-22-10-7-8-12-25(22)26)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-14-15-37-27/h7-15,17,19-21,23-24,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t23-,24+,28-,29+,30+/m0/s1
PDB

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1.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135434
PNG
(CHEMBL339075 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)Oc1cccc2ccccc12)C=O
Show InChI InChI=1S/C34H42N6O6/c1-6-23(19-41)37-32(43)27-16-24(46-28-13-9-11-22-10-7-8-12-25(22)28)18-40(27)34(45)30(21(4)5)39-33(44)29(20(2)3)38-31(42)26-17-35-14-15-36-26/h7-15,17,19-21,23-24,27,29-30H,6,16,18H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/t23-,24+,27-,29+,30+/m0/s1
PDB

UniProtKB/TrEMBL

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2.10E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135441
PNG
(2-[(3R,5S)-5-((S)-1-Formyl-propylcarbamoyl)-1-((R)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)Nc1ccccc1C(=O)OC)C=O
Show InChI InChI=1S/C33H43N7O9/c1-7-20(17-41)36-29(43)25-14-21(49-33(47)37-23-11-9-8-10-22(23)32(46)48-6)16-40(25)31(45)27(19(4)5)39-30(44)26(18(2)3)38-28(42)24-15-34-12-13-35-24/h8-13,15,17-21,25-27H,7,14,16H2,1-6H3,(H,36,43)(H,37,47)(H,38,42)(H,39,44)/t20-,21+,25-,26+,27+/m0/s1
PDB

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2.50E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135440
PNG
(CHEMBL334814 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1cccc2ccccc12)C=O
Show InChI InChI=1S/C35H44N6O6/c1-6-25(19-42)38-33(44)29-16-26(47-20-24-12-9-11-23-10-7-8-13-27(23)24)18-41(29)35(46)31(22(4)5)40-34(45)30(21(2)3)39-32(43)28-17-36-14-15-37-28/h7-15,17,19,21-22,25-26,29-31H,6,16,18,20H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,29-,30+,31+/m0/s1
PDB

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2.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135438
PNG
(CHEMBL339012 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC(F)(F)F)C=O)OCc1ccccc1
Show InChI InChI=1S/C31H39F3N6O6/c1-18(2)25(38-27(42)23-14-35-10-11-36-23)29(44)39-26(19(3)4)30(45)40-15-22(46-17-20-8-6-5-7-9-20)12-24(40)28(43)37-21(16-41)13-31(32,33)34/h5-11,14,16,18-19,21-22,24-26H,12-13,15,17H2,1-4H3,(H,37,43)(H,38,42)(H,39,44)/t21?,22-,24+,25+,26+/m1/s1
PDB

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3.10E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135443
PNG
((2,5-Dichloro-phenyl)-carbamic acid (3R,5S)-5-((S)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)Nc1cc(Cl)ccc1Cl)C=O
Show InChI InChI=1S/C31H39Cl2N7O7/c1-6-19(15-41)36-28(43)24-12-20(47-31(46)37-22-11-18(32)7-8-21(22)33)14-40(24)30(45)26(17(4)5)39-29(44)25(16(2)3)38-27(42)23-13-34-9-10-35-23/h7-11,13,15-17,19-20,24-26H,6,12,14H2,1-5H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t19-,20+,24-,25+,26+/m0/s1
PDB

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3.20E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135447
PNG
(CHEMBL408494 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C32H44N6O6/c1-6-10-23(18-39)35-30(41)26-15-24(44-19-22-11-8-7-9-12-22)17-38(26)32(43)28(21(4)5)37-31(42)27(20(2)3)36-29(40)25-16-33-13-14-34-25/h7-9,11-14,16,18,20-21,23-24,26-28H,6,10,15,17,19H2,1-5H3,(H,35,41)(H,36,40)(H,37,42)/t23-,24+,26-,27-,28-/m0/s1
PDB

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3.80E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135449
PNG
(CHEMBL130397 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)Oc1ccccc1)C=O
Show InChI InChI=1S/C30H40N6O6/c1-6-20(17-37)33-28(39)24-14-22(42-21-10-8-7-9-11-21)16-36(24)30(41)26(19(4)5)35-29(40)25(18(2)3)34-27(38)23-15-31-12-13-32-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,33,39)(H,34,38)(H,35,40)/t20-,22+,24-,25+,26+/m0/s1
PDB

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3.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135427
PNG
(Benzoic acid (3R,5S)-5-((S)-1-formyl-propylcarbamo...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)c1ccccc1)C=O
Show InChI InChI=1S/C31H40N6O7/c1-6-21(17-38)34-28(40)24-14-22(44-31(43)20-10-8-7-9-11-20)16-37(24)30(42)26(19(4)5)36-29(41)25(18(2)3)35-27(39)23-15-32-12-13-33-23/h7-13,15,17-19,21-22,24-26H,6,14,16H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t21-,22+,24-,25+,26+/m0/s1
PDB

UniProtKB/TrEMBL

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PubMed
5.80E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135446
PNG
(CHEMBL334570 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)Oc1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C34H42N6O6/c1-6-24(19-41)37-32(43)28-16-26(46-25-12-11-22-9-7-8-10-23(22)15-25)18-40(28)34(45)30(21(4)5)39-33(44)29(20(2)3)38-31(42)27-17-35-13-14-36-27/h7-15,17,19-21,24,26,28-30H,6,16,18H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/t24-,26+,28-,29+,30+/m0/s1
PDB

UniProtKB/TrEMBL

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7.40E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135445
PNG
((2,5-Dimethoxy-phenyl)-carbamic acid (3R,5S)-5-((S...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)Nc1cc(OC)ccc1OC)C=O
Show InChI InChI=1S/C33H45N7O9/c1-8-20(17-41)36-30(43)25-14-22(49-33(46)37-23-13-21(47-6)9-10-26(23)48-7)16-40(25)32(45)28(19(4)5)39-31(44)27(18(2)3)38-29(42)24-15-34-11-12-35-24/h9-13,15,17-20,22,25,27-28H,8,14,16H2,1-7H3,(H,36,43)(H,37,46)(H,38,42)(H,39,44)/t20-,22+,25-,27+,28+/m0/s1
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7.90E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135444
PNG
(CHEMBL338447 | N-((S)-1-((S)-1-((2S,4R)-2-(((S)-1-...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C31H42N6O6/c1-6-22(17-38)34-29(40)25-14-23(43-18-21-10-8-7-9-11-21)16-37(25)31(42)27(20(4)5)36-30(41)26(19(2)3)35-28(39)24-15-32-12-13-33-24/h7-13,15,17,19-20,22-23,25-27H,6,14,16,18H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t22-,23+,25-,26-,27-/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135428
PNG
(CHEMBL407674 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C31H42N6O6/c1-6-22(17-38)34-29(40)25-14-23(43-18-21-10-8-7-9-11-21)16-37(25)31(42)27(20(4)5)36-30(41)26(19(2)3)35-28(39)24-15-32-12-13-33-24/h7-13,15,17,19-20,22-23,25-27H,6,14,16,18H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t22-,23+,25-,26+,27+/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135435
PNG
(CHEMBL446617 | Naphthalen-1-yl-carbamic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)Nc1cccc2ccccc12)C=O
Show InChI InChI=1S/C35H43N7O7/c1-6-23(19-43)38-32(45)28-16-24(49-35(48)39-26-13-9-11-22-10-7-8-12-25(22)26)18-42(28)34(47)30(21(4)5)41-33(46)29(20(2)3)40-31(44)27-17-36-14-15-37-27/h7-15,17,19-21,23-24,28-30H,6,16,18H2,1-5H3,(H,38,45)(H,39,48)(H,40,44)(H,41,46)/t23-,24+,28-,29+,30+/m0/s1
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1.25E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135436
PNG
(CHEMBL130439 | Phenyl-carbamic acid (3R,5S)-5-((S)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)Nc1ccccc1)C=O
Show InChI InChI=1S/C31H41N7O7/c1-6-20(17-39)34-28(41)24-14-22(45-31(44)35-21-10-8-7-9-11-21)16-38(24)30(43)26(19(4)5)37-29(42)25(18(2)3)36-27(40)23-15-32-12-13-33-23/h7-13,15,17-20,22,24-26H,6,14,16H2,1-5H3,(H,34,41)(H,35,44)(H,36,40)(H,37,42)/t20-,22+,24-,25+,26+/m0/s1
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2.23E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135431
PNG
(CHEMBL335770 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES COC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C31H42N6O7/c1-19(2)26(35-28(39)24-14-32-11-12-33-24)30(41)36-27(20(3)4)31(42)37-15-23(44-17-21-9-7-6-8-10-21)13-25(37)29(40)34-22(16-38)18-43-5/h6-12,14,16,19-20,22-23,25-27H,13,15,17-18H2,1-5H3,(H,34,40)(H,35,39)(H,36,41)/t22-,23-,25+,26+,27+/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135448
PNG
(CHEMBL130430 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)(C)C=O)OCc1ccccc1
Show InChI InChI=1S/C31H42N6O6/c1-19(2)25(34-27(39)23-15-32-12-13-33-23)29(41)35-26(20(3)4)30(42)37-16-22(43-17-21-10-8-7-9-11-21)14-24(37)28(40)36-31(5,6)18-38/h7-13,15,18-20,22,24-26H,14,16-17H2,1-6H3,(H,34,39)(H,35,41)(H,36,40)/t22-,24+,25+,26+/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135433
PNG
(CHEMBL131367 | Pyrazine-2-carboxylic acid ((R)-1-{...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)Oc1cccc2cccnc12)C=O
Show InChI InChI=1S/C33H41N7O6/c1-6-22(18-41)37-31(43)25-15-23(46-26-11-7-9-21-10-8-12-36-29(21)26)17-40(25)33(45)28(20(4)5)39-32(44)27(19(2)3)38-30(42)24-16-34-13-14-35-24/h7-14,16,18-20,22-23,25,27-28H,6,15,17H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/t22-,23+,25-,27+,28+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Phosphodiesterase 3


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of PDE3A (unknown origin)


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a 3.30n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a 28n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human BAP-tagged AMPK alpha1/beta1/gamma1 assessed as protection from Thr172 residue dephosphorylation preincubated for 15 ...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha1/beta2/gamma1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta2/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM60978
PNG
(6-Chloro-5-(4-methoxyphenyl)-1H-indazole-3-carboxy...)
Show SMILES COc1ccc(cc1)-c1cc2c(n[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C15H11ClN2O3/c1-21-9-4-2-8(3-5-9)10-6-11-13(7-12(10)16)17-18-14(11)15(19)20/h2-7H,1H3,(H,17,18)(H,19,20)
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n/an/an/an/a 323n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237952
PNG
(US9394285, 33)
Show SMILES COc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c1-21-10-4-2-9(3-5-10)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17/h2-8,18H,1H3,(H,19,20)
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n/an/an/an/a 80n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237921
PNG
(US9394285, 2)
Show SMILES OCc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c17-14-6-15-12(13(7-18-15)16(20)21)5-11(14)10-3-1-9(8-19)2-4-10/h1-7,18-19H,8H2,(H,20,21)
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n/an/an/an/a 53n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50191352
PNG
(CHEMBL3936376)
Show SMILES COc1ccc(cc1)-c1ccc2[nH]nc(C(O)=O)c2c1
Show InChI InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)10-4-7-13-12(8-10)14(15(18)19)17-16-13/h2-8H,1H3,(H,16,17)(H,18,19)
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n/an/an/a 9.95E+3n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237952
PNG
(US9394285, 33)
Show SMILES COc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c1-21-10-4-2-9(3-5-10)11-6-12-13(16(19)20)8-18-15(12)7-14(11)17/h2-8,18H,1H3,(H,19,20)
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n/an/an/a 90n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237984
PNG
(US9394285, 67)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)-c1ccccc1O
Show InChI InChI=1S/C21H14ClNO3/c22-18-10-19-16(17(11-23-19)21(25)26)9-15(18)13-7-5-12(6-8-13)14-3-1-2-4-20(14)24/h1-11,23-24H,(H,25,26)
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n/an/an/a 23n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
AMPK alpha2/beta1/gamma1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a 6.80n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha2/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha2/beta2/gamma3


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha2/beta2/gamma3 by using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50191352
PNG
(CHEMBL3936376)
Show SMILES COc1ccc(cc1)-c1ccc2[nH]nc(C(O)=O)c2c1
Show InChI InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)10-4-7-13-12(8-10)14(15(18)19)17-16-13/h2-8H,1H3,(H,16,17)(H,18,19)
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n/an/an/an/a 3.39E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM60978
PNG
(6-Chloro-5-(4-methoxyphenyl)-1H-indazole-3-carboxy...)
Show SMILES COc1ccc(cc1)-c1cc2c(n[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C15H11ClN2O3/c1-21-9-4-2-8(3-5-9)10-6-11-13(7-12(10)16)17-18-14(11)15(19)20/h2-7H,1H3,(H,17,18)(H,19,20)
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n/an/an/a 1.78E+3n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237984
PNG
(US9394285, 67)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)-c1ccccc1O
Show InChI InChI=1S/C21H14ClNO3/c22-18-10-19-16(17(11-23-19)21(25)26)9-15(18)13-7-5-12(6-8-13)14-3-1-2-4-20(14)24/h1-11,23-24H,(H,25,26)
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n/an/an/an/a 1.30n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/a 9n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a 8.20n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 assessed as protection from Thr172 residue dephosphorylation preincubated for 15 mins follow...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase subunit gamma-1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha2/beta2/gamma1 using Cy5-labelled SAMS as substrate in presence of ATP by TR-FRET assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase catalytic subunit alpha-1/beta-1/gamma-1


(Rattus norvegicus)
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a 7n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant rat AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphorylat...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237921
PNG
(US9394285, 2)
Show SMILES OCc1ccc(cc1)-c1cc2c(c[nH]c2cc1Cl)C(O)=O
Show InChI InChI=1S/C16H12ClNO3/c17-14-6-15-12(13(7-18-15)16(20)21)5-11(14)10-3-1-9(8-19)2-4-10/h1-7,18-19H,8H2,(H,20,21)
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n/an/an/a 150n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
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
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n/an/an/a 3.70E+3n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human AMPK alpha1/beta1/gamma1 by SPR binding assay


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM237920
PNG
(US9394285, 1)
Show SMILES OC(=O)c1c[nH]c2cc(Cl)c(cc12)-c1ccc(cc1)C1(O)CCC1
Show InChI InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
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n/an/an/an/a 7n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
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
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n/an/an/an/a 1.52E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of recombinant human AMPK alpha1/beta1/gamma1 using Cy5-labelled SAMS as substrate assessed as protection from Thr172 residue dephosphoryl...


J Med Chem 59: 8068-81 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00866
BindingDB Entry DOI: 10.7270/Q2PZ5BRC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Rattus norvegicus)
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/s2
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n/an/an/an/a 190n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserved rat hepatocytes after 1 hr by Hoechst staining-based fluorescence m...


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hexokinase type IV


(Rattus norvegicus)
BDBM50394684
PNG
(CHEMBL2165615)
Show SMILES CN(C)C(=O)c1ncc(Oc2cc(cc3oc(C)cc23)C(=O)Nc2cnc(C)cn2)cn1
Show InChI InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
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n/an/an/an/a 900n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Induction of glucokinase translocation from nucleus to cytoplasm in cryopreserved rat hepatocytes after 1 hr by Hoechst staining-based fluorescence m...


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucokinase/Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50394682
PNG
(CHEMBL2165619)
Show SMILES Cc1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1/C18H21F3N4O/c1-12-6-7-16(22-9-12)24-17(26)14(8-13-4-2-3-5-13)25-10-15(23-11-25)18(19,20)21/h6-7,9-11,13-14H,2-5,8H2,1H3,(H,22,24,26)/t14-/s2
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n/an/an/an/a 114n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
Glucokinase/Glucokinase regulatory protein


(Homo sapiens (Human))
BDBM50394681
PNG
(CHEMBL2165620)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(c2)C(F)(F)F)nc1
Show InChI InChI=1/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/s2
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n/an/an/an/a 90n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometric analysis


J Med Chem 55: 1318-33 (2012)


Article DOI: 10.1021/jm2014887
BindingDB Entry DOI: 10.7270/Q2NG4RRT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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