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12 similar compounds to monomer 50211236

Compile data set for download or QSAR
Wt: 360.3
BDBM50242401
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Wt: 314.4
BDBM50211221
Wt: 609.6
BDBM50211223
Wt: 595.6
BDBM50211224
Purchase
Wt: 609.6
BDBM50211225
Wt: 660.7
BDBM50211228
Wt: 662.7
BDBM50211229
Wt: 747.8
BDBM50211231
Wt: 646.7
BDBM50211232
Wt: 518.5
BDBM50211233
Wt: 502.5
BDBM50211234
Wt: 452.5
BDBM50211235

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 50242401,50211221,50211223,50211224,50211225,50211228,50211229,50211231,50211232,50211233,50211234,50211235   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
AMP-activated protein kinase, alpha-1 subunit


(Rattus norvegicus)
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/an/a 116n/an/an/an/a



Lund University

Curated by ChEMBL


Assay Description
Activation of rat AMPKalpha1alpha2beta1gamma1 kinase


J Biol Chem 282: 32549-60 (2007)


Article DOI: 10.1074/jbc.M706536200
BindingDB Entry DOI: 10.7270/Q2BC3ZBQ
More data for this
Ligand-Target Pair
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/an/a 800n/an/an/an/a



Volgograd State Medical University

Curated by ChEMBL


Assay Description
Activation of human AMPK alpha1/beta1/gamma1 expressed in baculovirus/Sf9 cells using SAMS peptide as substrate incubated for 15 mins by in presence ...


Bioorg Med Chem Lett 29: 2443-2447 (2019)


Article DOI: 10.1016/j.bmcl.2019.07.035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor


(Rattus norvegicus (Rat))
BDBM50211221
PNG
(CHEMBL3982852)
Show SMILES C1N=C(Nc2ccc3scnc3c2)OC11CN2CCC1CC2
Show InChI InChI=1S/C16H18N4OS/c1-2-14-13(18-10-22-14)7-12(1)19-15-17-8-16(21-15)9-20-5-3-11(16)4-6-20/h1-2,7,10-11H,3-6,8-9H2,(H,17,19)
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n/an/an/an/a 3.10E+3n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC3 measured for 2 mins by FLIPR assay


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A


(Homo sapiens (Human))
BDBM50211221
PNG
(CHEMBL3982852)
Show SMILES C1N=C(Nc2ccc3scnc3c2)OC11CN2CCC1CC2
Show InChI InChI=1S/C16H18N4OS/c1-2-14-13(18-10-22-14)7-12(1)19-15-17-8-16(21-15)9-20-5-3-11(16)4-6-20/h1-2,7,10-11H,3-6,8-9H2,(H,17,19)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Antagonist activity at human 5-HT3A expressed in HEK293 cells assessed as reduction in acetylcholine-induced activity preincubated for 30 mins follow...


J Med Chem 59: 11171-11181 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01506
BindingDB Entry DOI: 10.7270/Q2NS0X2H
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Blk


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 81n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant His-tagged human BLK cytoplasmic domain expressed in baculovirus expression system measured after 1 hr by FRET ...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50211224
PNG
(CHEMBL3962651)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccccn3)c2)CC1
Show InChI InChI=1S/C32H36F3N5O3/c1-22-6-9-25(20-29(22)43-26-10-13-40(14-11-26)31(42)28-5-3-4-12-36-28)37-30(41)23-7-8-24(27(19-23)32(33,34)35)21-39-17-15-38(2)16-18-39/h3-9,12,19-20,26H,10-11,13-18,21H2,1-2H3,(H,37,41)
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n/an/a 644n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal polyhistidine-tagged human c-KIT expressed in mammalian expression system using Tyr 06 peptide as substrate meas...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 75n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal polyhistidine-tagged human c-KIT expressed in mammalian expression system using Tyr 06 peptide as substrate meas...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50211225
PNG
(CHEMBL3957831)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3cncc(C)c3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-16-26(20-37-19-22)32(43)41-10-8-28(9-11-41)44-30-18-27(7-4-23(30)2)38-31(42)24-5-6-25(29(17-24)33(34,35)36)21-40-14-12-39(3)13-15-40/h4-7,16-20,28H,8-15,21H2,1-3H3,(H,38,42)
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n/an/a 214n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal polyhistidine-tagged human c-KIT expressed in mammalian expression system using Tyr 06 peptide as substrate meas...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 12n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant C-terminal His-tagged human LCK cytoplasmic domain expressed in baculovirus expression system measured after 1 hr by FRET b...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 80n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human PDGFR-beta cytoplasmic domain (558 to 1106 residues) expressed in baculovirus expression system measured a...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 325n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human DDR2 cytoplasmic domain expressed in baculovirus expression system measured after 1 hr by FRET based Z'Lyt...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Macrophage colony-stimulating factor 1 receptor (CSF1R)


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 227n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant His-tagged human CSF1R cytoplasmic domain expressed in baculovirus expression system measured after 1 hr by FRET based Z'Ly...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50211224
PNG
(CHEMBL3962651)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccccn3)c2)CC1
Show InChI InChI=1S/C32H36F3N5O3/c1-22-6-9-25(20-29(22)43-26-10-13-40(14-11-26)31(42)28-5-3-4-12-36-28)37-30(41)23-7-8-24(27(19-23)32(33,34)35)21-39-17-15-38(2)16-18-39/h3-9,12,19-20,26H,10-11,13-18,21H2,1-2H3,(H,37,41)
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n/an/a 30n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human ABL1 expressed in baculovirus infected SF9 cells using Tyr 02 peptide as substrate measured after 1 hr by F...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 116n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of human GST-tagged DDR1 cytoplasmic domain expressed in baculovirus expression system measured after 1 hr by FRET based Z'Lyte assay


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50211225
PNG
(CHEMBL3957831)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3cncc(C)c3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-16-26(20-37-19-22)32(43)41-10-8-28(9-11-41)44-30-18-27(7-4-23(30)2)38-31(42)24-5-6-25(29(17-24)33(34,35)36)21-40-14-12-39(3)13-15-40/h4-7,16-20,28H,8-15,21H2,1-3H3,(H,38,42)
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n/an/a 6n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human ABL1 expressed in baculovirus infected SF9 cells using Tyr 02 peptide as substrate measured after 1 hr by F...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/a 46n/an/an/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged human ABL1 expressed in baculovirus infected SF9 cells using Tyr 02 peptide as substrate measured after 1 hr by F...


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
BCR/ABL p210 fusion protein


(Homo sapiens (Human))
BDBM50211223
PNG
(CHEMBL3939150)
Show SMILES CN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(OC3CCN(CC3)C(=O)c3ccc(C)nc3)c2)CC1
Show InChI InChI=1S/C33H38F3N5O3/c1-22-4-9-27(19-30(22)44-28-10-12-41(13-11-28)32(43)25-6-5-23(2)37-20-25)38-31(42)24-7-8-26(29(18-24)33(34,35)36)21-40-16-14-39(3)15-17-40/h4-9,18-20,28H,10-17,21H2,1-3H3,(H,38,42)
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n/an/an/an/a<100n/an/an/an/a



High Magnetic Field Laboratory

Curated by ChEMBL


Assay Description
Inhibition of BCR/ABL p210 fusion protein autophosphorylation at Y245 in human K562 cells measured after 2 hrs by immunoblotting


J Med Chem 60: 273-289 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01290
BindingDB Entry DOI: 10.7270/Q2J10591
More data for this
Ligand-Target Pair
Quinolone resistance protein norA


(Staphylococcus aureus)
BDBM50211228
PNG
(CHEMBL3956740)
Show SMILES CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12
Show InChI InChI=1S/C38H40N6O5/c1-4-47-37(45)36-27(2)43(26-28-13-7-5-8-14-28)33-19-18-31(24-32(33)36)48-22-12-11-21-39-25-29-17-20-34(35(23-29)46-3)49-38-40-41-42-44(38)30-15-9-6-10-16-30/h5-10,13-20,23-24,39H,4,11-12,21-22,25-26H2,1-3H3
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n/an/a 2.02E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus 1199B NorA assessed as inhibition of ethidium bromide efflux measured after 5 mins by fluorometric method


J Med Chem 60: 517-523 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01281
BindingDB Entry DOI: 10.7270/Q2D79DKR
More data for this
Ligand-Target Pair
Quinolone resistance protein norA


(Staphylococcus aureus)
BDBM50211229
PNG
(CHEMBL3955315)
Show SMILES CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12
Show InChI InChI=1S/C37H38N6O6/c1-4-47-36(45)35-25(2)42(23-26-11-7-5-8-12-26)32-17-16-30(20-31(32)35)48-24-29(44)22-38-21-27-15-18-33(34(19-27)46-3)49-37-39-40-41-43(37)28-13-9-6-10-14-28/h5-20,29,38,44H,4,21-24H2,1-3H3
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n/an/a 4.93E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus 1199B NorA assessed as inhibition of ethidium bromide efflux measured after 5 mins by fluorometric method


J Med Chem 60: 517-523 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01281
BindingDB Entry DOI: 10.7270/Q2D79DKR
More data for this
Ligand-Target Pair
Quinolone resistance protein norA


(Staphylococcus aureus)
BDBM50211231
PNG
(CHEMBL3945575)
Show SMILES CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)CNCC(O)COc3ccc4n(Cc5ccccc5)c(C)c(C(=O)OCC)c4c3)cc12
Show InChI InChI=1S/C44H49N3O8/c1-5-52-43(50)41-29(3)46(25-31-13-9-7-10-14-31)39-19-17-35(21-37(39)41)54-27-33(48)23-45-24-34(49)28-55-36-18-20-40-38(22-36)42(44(51)53-6-2)30(4)47(40)26-32-15-11-8-12-16-32/h7-22,33-34,45,48-49H,5-6,23-28H2,1-4H3
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n/an/a 1.99E+4n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus 1199B NorA assessed as inhibition of ethidium bromide efflux measured after 5 mins by fluorometric method


J Med Chem 60: 517-523 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01281
BindingDB Entry DOI: 10.7270/Q2D79DKR
More data for this
Ligand-Target Pair
Quinolone resistance protein norA


(Staphylococcus aureus)
BDBM50211232
PNG
(CHEMBL3929187)
Show SMILES CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCCCNCc3ccc(Oc4nnnn4-c4ccccc4)c(OC)c3)cc12
Show InChI InChI=1S/C37H38N6O5/c1-4-46-36(44)35-26(2)42(25-27-12-7-5-8-13-27)32-18-17-30(23-31(32)35)47-21-11-20-38-24-28-16-19-33(34(22-28)45-3)48-37-39-40-41-43(37)29-14-9-6-10-15-29/h5-10,12-19,22-23,38H,4,11,20-21,24-25H2,1-3H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Perugia

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus 1199B NorA assessed as inhibition of ethidium bromide efflux measured after 5 mins by fluorometric method


J Med Chem 60: 517-523 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01281
BindingDB Entry DOI: 10.7270/Q2D79DKR
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Homo sapiens (Human))
BDBM50211233
PNG
(CHEMBL3941507)
Show SMILES COc1cccc(CC2CCCCN2C(=O)n2ncc(n2)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
Show InChI InChI=1S/C29H28F2N4O3/c1-38-26-7-4-5-20(18-26)17-25-6-2-3-16-34(25)28(36)35-32-19-27(33-35)29(37,21-8-12-23(30)13-9-21)22-10-14-24(31)15-11-22/h4-5,7-15,18-19,25,37H,2-3,6,16-17H2,1H3
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n/an/a 158n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based assay


J Med Chem 60: 428-440 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01482
BindingDB Entry DOI: 10.7270/Q28K7C79
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM50211234
PNG
(CHEMBL3904310)
Show SMILES O[C@@H]1CN([C@@H](Cc2ccccc2)C=C1)C(=O)n1ncc(n1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C28H24F2N4O3/c29-22-10-6-20(7-11-22)28(37,21-8-12-23(30)13-9-21)26-17-31-34(32-26)27(36)33-18-25(35)15-14-24(33)16-19-4-2-1-3-5-19/h1-15,17,24-25,35,37H,16,18H2/t24-,25+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes overexpressing MAGL using natural substrate 1-stearoyl-2-arachidonoly-s...


J Med Chem 60: 428-440 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01482
BindingDB Entry DOI: 10.7270/Q28K7C79
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM50211235
PNG
(CHEMBL3974512)
Show SMILES OC(c1cn(nn1)C(=O)N1CCCCC1Cc1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28N4O2/c33-27(31-19-11-10-18-25(31)20-22-12-4-1-5-13-22)32-21-26(29-30-32)28(34,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21,25,34H,10-11,18-20H2
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n/an/a 25n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes overexpressing MAGL using natural substrate 1-stearoyl-2-arachidonoly-s...


J Med Chem 60: 428-440 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01482
BindingDB Entry DOI: 10.7270/Q28K7C79
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Homo sapiens (Human))
BDBM50211235
PNG
(CHEMBL3974512)
Show SMILES OC(c1cn(nn1)C(=O)N1CCCCC1Cc1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28N4O2/c33-27(31-19-11-10-18-25(31)20-22-12-4-1-5-13-22)32-21-26(29-30-32)28(34,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21,25,34H,10-11,18-20H2
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n/an/a 40n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based assay


J Med Chem 60: 428-440 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01482
BindingDB Entry DOI: 10.7270/Q28K7C79
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase alpha


(Homo sapiens (Human))
BDBM50211233
PNG
(CHEMBL3941507)
Show SMILES COc1cccc(CC2CCCCN2C(=O)n2ncc(n2)C(O)(c2ccc(F)cc2)c2ccc(F)cc2)c1
Show InChI InChI=1S/C29H28F2N4O3/c1-38-26-7-4-5-20(18-26)17-25-6-2-3-16-34(25)28(36)35-32-19-27(33-35)29(37,21-8-12-23(30)13-9-21)22-10-14-24(31)15-11-22/h4-5,7-15,18-19,25,37H,2-3,6,16-17H2,1H3
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n/an/a 3.20n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes overexpressing MAGL using natural substrate 1-stearoyl-2-arachidonoly-s...


J Med Chem 60: 428-440 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01482
BindingDB Entry DOI: 10.7270/Q28K7C79
More data for this
Ligand-Target Pair
Monoacylglycerol lipase ABHD6


(Homo sapiens (Human))
BDBM50211234
PNG
(CHEMBL3904310)
Show SMILES O[C@@H]1CN([C@@H](Cc2ccccc2)C=C1)C(=O)n1ncc(n1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C28H24F2N4O3/c29-22-10-6-20(7-11-22)28(37,21-8-12-23(30)13-9-21)26-17-31-34(32-26)27(36)33-18-25(35)15-14-24(33)16-19-4-2-1-3-5-19/h1-15,17,24-25,35,37H,16,18H2/t24-,25+/m1/s1
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n/an/a 251n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based assay


J Med Chem 60: 428-440 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01482
BindingDB Entry DOI: 10.7270/Q28K7C79
More data for this
Ligand-Target Pair
Sn1-specific diacylglycerol lipase beta


(Mus musculus)
BDBM50211235
PNG
(CHEMBL3974512)
Show SMILES OC(c1cn(nn1)C(=O)N1CCCCC1Cc1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28N4O2/c33-27(31-19-11-10-18-25(31)20-22-12-4-1-5-13-22)32-21-26(29-30-32)28(34,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h1-9,12-17,21,25,34H,10-11,18-20H2
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n/an/a 79n/an/an/an/an/an/a



Leiden University

Curated by ChEMBL


Assay Description
Inhibition of HT-01 probe binding to recombinant mouse DAGLbeta expressed in HEK293T cell membrane proteomes preincubated for 30 mins followed by HT-...


J Med Chem 60: 428-440 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01482
BindingDB Entry DOI: 10.7270/Q28K7C79
More data for this
Ligand-Target Pair
AMPK alpha2/beta1/gamma1


(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/an/a 390n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Activation of human AMPK alpha2/beta1/gamma1 expressed in Escherichia coli BL21


J Med Chem 61: 6421-6467 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00180
BindingDB Entry DOI: 10.7270/Q2DJ5J62
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/a 510n/an/an/an/an/a



Maastricht University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal AVI-tagged phosphorylated AMPK alpha1beta1gamma1 expressed in Escherichia coli BL21 cells after 1 to...


J Med Chem 59: 2879-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01201
BindingDB Entry DOI: 10.7270/Q26976KB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
AMPK alpha1/beta2/gamma1


(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/a 1.45E+4n/an/an/an/an/a



Maastricht University

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant N-terminal AVI-tagged phosphorylated AMPK alpha1beta2gamma1 expressed in Escherichia coli BL21 cells after 1 to...


J Med Chem 59: 2879-93 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01201
BindingDB Entry DOI: 10.7270/Q26976KB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5'-AMP-activated protein kinase Complex 1


(Homo sapiens (Human))
BDBM50242401
PNG
(4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-di...)
Show SMILES Oc1ccccc1-c1ccc(cc1)-c1csc2[nH]c(=O)c(C#N)c(O)c12
Show InChI InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
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n/an/an/a 487n/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Binding affinity for full length human N-terminal His/BAP-tagged AMPK alpha1/beta1/gamma1 expressed in Escherichia coli BL21-CodonPlus by surface pla...


Bioorg Med Chem Lett 26: 5139-5148 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.065
BindingDB Entry DOI: 10.7270/Q25M67PH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)