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Compile Data Set for Download or QSAR

Found 287 hits with Last Name = 'walmsley' and Initial = 'dl'   
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
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.177n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-9 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50062351
PNG
((R)-N*4*-Hydroxy-N*1*-[(S)-2-(1H-indol-3-yl)-1-met...)
Show SMILES CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CC(=O)NO |r|
Show InChI InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1
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n/an/a 0.422n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human MMP-2 by fluorometric assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583753
PNG
(CHEMBL5088511)
Show SMILES Cc1nc2ccc(nc2n1CCOc1ccccc1)-c1cc(N)nc(N)c1
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583748
PNG
(CHEMBL5084504)
Show SMILES Cc1nc2ccc(nc2n1C1CCCC1)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583723
PNG
(CHEMBL5092882)
Show SMILES Nc1cc(cc(N)n1)-c1ccc2ncsc2c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583757
PNG
(CHEMBL5073869)
Show SMILES Cc1oc2ccc(cc2c1C)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583744
PNG
(CHEMBL5082456)
Show SMILES CCCCn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583755
PNG
(CHEMBL5070553)
Show SMILES Cc1nc2ccc(nc2n1CC(F)(F)F)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583762
PNG
(CHEMBL5089171)
Show SMILES Cc1nc2ccc(nc2n1CCOc1cccc(Br)n1)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583728
PNG
(CHEMBL5081583)
Show SMILES Nc1cc(cc(N)n1)-c1ccn2nccc2n1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583752
PNG
(CHEMBL5073976)
Show SMILES Cc1nc2ccc(nc2n1CCc1ccco1)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583754
PNG
(CHEMBL5077927)
Show SMILES Cc1nc2ccc(nc2n1CC(F)F)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50530430
PNG
(CHEMBL4460561)
Show SMILES Cc1nc2ccc(nc2n1C1CC1)-c1cc(N)nc(N)c1
Show InChI InChI=1S/C15H16N6/c1-8-18-12-5-4-11(9-6-13(16)20-14(17)7-9)19-15(12)21(8)10-2-3-10/h4-7,10H,2-3H2,1H3,(H4,16,17,20)
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583763
PNG
(CHEMBL5093661)
Show SMILES Cc1nc2ccc(nc2n1CCOc1cccc(Cl)n1)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583754
PNG
(CHEMBL5077927)
Show SMILES Cc1nc2ccc(nc2n1CC(F)F)-c1cc(N)nc(N)c1
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549085
PNG
(CHEMBL4752810)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(CCCO)cc1 |r|
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TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583750
PNG
(CHEMBL5072926)
Show SMILES Cc1nc2ccc(nc2n1CCC1CCCCC1)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549082
PNG
(CHEMBL4763699)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OC2CN(CCO)C2)cc1 |r|
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n/an/a 4.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549081
PNG
(CHEMBL4779477)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCCCNC2COC2)cc1 |r|
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n/an/a 4.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583749
PNG
(CHEMBL5089294)
Show SMILES COCCCn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583764
PNG
(CHEMBL5084166)
Show SMILES C[C@H](Cn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1)Oc1cccc(Br)n1 |r|
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20927
PNG
(4-{4-[(diethylamino)methyl]phenyl}-5-[2,4-dihydrox...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C26H33N3O4/c1-6-27-26(32)24-23(18-11-9-17(10-12-18)15-29(7-2)8-3)25(33-28-24)20-13-19(16(4)5)21(30)14-22(20)31/h9-14,16,30-31H,6-8,15H2,1-5H3,(H,27,32)
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n/an/a 6n/a 6n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20928
PNG
(5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(C(C)C)c(O)cc1O
Show InChI InChI=1S/C27H33N3O4/c1-4-28-27(33)25-24(19-10-8-18(9-11-19)16-30-12-6-5-7-13-30)26(34-29-25)21-14-20(17(2)3)22(31)15-23(21)32/h8-11,14-15,17,31-32H,4-7,12-13,16H2,1-3H3,(H,28,33)
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n/an/a 6n/a 40n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583749
PNG
(CHEMBL5089294)
Show SMILES COCCCn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583756
PNG
(CHEMBL5080497)
Show SMILES Cc1nc2ccc(nc2n1CCCC(F)(F)F)-c1cc(N)nc(N)c1
PDB
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583759
PNG
(CHEMBL5077422)
Show SMILES Cc1nc2ccc(nc2n1CCOc1ccccn1)-c1cc(N)nc(N)c1
PDB
MMDB

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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583747
PNG
(CHEMBL5094409)
Show SMILES Cc1nc2ccc(nc2n1C(C)(C)C)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583752
PNG
(CHEMBL5073976)
Show SMILES Cc1nc2ccc(nc2n1CCc1ccco1)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583755
PNG
(CHEMBL5070553)
Show SMILES Cc1nc2ccc(nc2n1CC(F)(F)F)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583760
PNG
(CHEMBL5092833)
Show SMILES C[C@H](Cn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1)Oc1ccccn1 |r|
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549083
PNG
(CHEMBL4798463)
Show SMILES C[C@H](O)c1nccn1Cc1cc(on1)C#Cc1ccc(OCCCNCCN)cc1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583747
PNG
(CHEMBL5094409)
Show SMILES Cc1nc2ccc(nc2n1C(C)(C)C)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20924
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
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n/an/a 8n/a 70n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583758
PNG
(CHEMBL5071425)
Show SMILES C[C@@H](Cn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1)Oc1ccccc1 |r|
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583746
PNG
(CHEMBL5091644)
Show SMILES CCCCc1nc2ccc(nc2n1CCCC)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50530429
PNG
(CHEMBL4575900)
Show SMILES C[C@H](Cn1c(C)nc2ccc(nc12)-c1cc(N)nc(N)c1)Oc1ccccc1 |r|
Show InChI InChI=1S/C21H22N6O/c1-13(28-16-6-4-3-5-7-16)12-27-14(2)24-18-9-8-17(25-21(18)27)15-10-19(22)26-20(23)11-15/h3-11,13H,12H2,1-2H3,(H4,22,23,26)/t13-/m1/s1
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583750
PNG
(CHEMBL5072926)
Show SMILES Cc1nc2ccc(nc2n1CCC1CCCCC1)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase


(Pseudomonas aeruginosa)
BDBM50549086
PNG
(CHEMBL4795002)
Show SMILES CC(O)c1nccn1Cc1cc(on1)C#Cc1ccc(CCCO)cc1
PDB

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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-ace...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01215
BindingDB Entry DOI: 10.7270/Q2Q81HPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583753
PNG
(CHEMBL5088511)
Show SMILES Cc1nc2ccc(nc2n1CCOc1ccccc1)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583732
PNG
(CHEMBL5089304)
Show SMILES Nc1cc(cc(N)n1)-c1ccc2ncccc2c1
PDB
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n/an/a 10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583722
PNG
(CHEMBL5089741)
Show SMILES Nc1cc(cc(N)n1)-c1ccc2ncoc2c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 2


(Homo sapiens (Human))
BDBM50583756
PNG
(CHEMBL5080497)
Show SMILES Cc1nc2ccc(nc2n1CCCC(F)(F)F)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET a...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583721
PNG
(CHEMBL5081861)
Show SMILES Nc1cc(cc(N)n1)-c1ccc2occc2n1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50530430
PNG
(CHEMBL4460561)
Show SMILES Cc1nc2ccc(nc2n1C1CC1)-c1cc(N)nc(N)c1
Show InChI InChI=1S/C15H16N6/c1-8-18-12-5-4-11(9-6-13(16)20-14(17)7-9)19-15(12)21(8)10-2-3-10/h4-7,10H,2-3H2,1H3,(H4,16,17,20)
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20925
PNG
(5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCCCC2)cc1)-c1cc(c(O)cc1O)C(C)(C)C
Show InChI InChI=1S/C28H35N3O4/c1-5-29-27(34)25-24(19-11-9-18(10-12-19)17-31-13-7-6-8-14-31)26(35-30-25)20-15-21(28(2,3)4)23(33)16-22(20)32/h9-12,15-16,32-33H,5-8,13-14,17H2,1-4H3,(H,29,34)
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n/an/a 11n/a 65n/an/an/an/a



Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583730
PNG
(CHEMBL5094016)
Show SMILES Nc1cc(cc(N)n1)C1=CC2OCCOC2C=C1 |c:18,t:9|
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583745
PNG
(CHEMBL5092736)
Show SMILES CCCCn1c(CC)nc2ccc(nc12)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583748
PNG
(CHEMBL5084504)
Show SMILES Cc1nc2ccc(nc2n1C1CCCC1)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Dual specificity tyrosine-phosphorylation-regulated kinase 1A


(Homo sapiens (Human))
BDBM50583725
PNG
(CHEMBL5080876)
Show SMILES Cn1cnc2ccc(nc12)-c1cc(N)nc(N)c1
PDB
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TBA

Assay Description
Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET ...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00023
BindingDB Entry DOI: 10.7270/Q20K2DF1
More data for this
Ligand-Target Pair
Heat shock protein HSP 90-beta


(Homo sapiens (Human))
BDBM20914
PNG
(4-{4-[(diethylamino)methyl]phenyl}-N-ethyl-5-(5-et...)
Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN(CC)CC)cc1)-c1cc(CC)c(O)cc1O
Show InChI InChI=1S/C25H31N3O4/c1-5-17-13-19(21(30)14-20(17)29)24-22(23(27-32-24)25(31)26-6-2)18-11-9-16(10-12-18)15-28(7-3)8-4/h9-14,29-30H,5-8,15H2,1-4H3,(H,26,31)
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Vernalis (R&D) Ltd



Assay Description
The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...


J Med Chem 51: 196-218 (2008)


Article DOI: 10.1021/jm701018h
BindingDB Entry DOI: 10.7270/Q2JW8C5C
More data for this
Ligand-Target Pair
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