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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = 'Wee1-like protein kinase' and Ligand = 'BDBM50240826'   
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
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 0.560n/an/an/an/an/an/a


TBA

Assay Description
In vitro inhibition of angiotensin converting enzyme isolated from rat lung.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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US Patent
n/an/a<1.5n/an/an/an/an/an/a


TBA

Assay Description
In determination of the Weel kinase activity, a synthetic peptide, Poly(Lys,Tyr) Hydrobromide (Lys:Tyr (4:1)) bought from Sigma was used as the subst...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2Q81HBZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01121
BindingDB Entry DOI: 10.7270/Q2JW8JQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 5.10n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 5.20n/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Wee1 using poly(Lys,Tyr) as substrate after 30 mins in presence of [gamma-33P]-ATP by liquid scintillation counting m...


Bioorg Med Chem 26: 4014-4024 (2018)


Article DOI: 10.1016/j.bmc.2018.06.027
BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 5.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114109
BindingDB Entry DOI: 10.7270/Q2XK8KKJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 5.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of N-terminal GST-fused human WEE1 (215 to 646 residues) expressed in baculovirus expression system using poly(Lys,Tyr) as substrate incub...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c00766
BindingDB Entry DOI: 10.7270/Q2GX4G9M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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US Patent
n/an/a 8.70n/an/an/an/an/an/a


TBA

Assay Description
In the present disclosure, Wee1 enzyme catalysis assay was carried out using the ATP-Glo Max kinase luminescence detection kit (Promega). Kinase acti...


Citation and Details

BindingDB Entry DOI: 10.7270/Q24Q7Z5K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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US Patent
n/an/a<10n/an/an/an/an/an/a


TBA

Assay Description
Wee 1 kinase was determined by using Flurorescence Resonance Energy Transfer (FRET) assay. In 384-well plates, Wee1 kinase (2 nM final concentration)...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2R214JB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 19n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2021.113268
BindingDB Entry DOI: 10.7270/Q2TF029D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 22n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00614
BindingDB Entry DOI: 10.7270/Q2Z89HD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 101n/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Inhibition of human WEE1 using MBP as substrate by [gamma-33P]-ATP assay


Eur J Med Chem 161: 456-467 (2019)


Article DOI: 10.1016/j.ejmech.2018.10.052
BindingDB Entry DOI: 10.7270/Q2W380MT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/a 128n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/an/a 3.20n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full-length N-terminal His8-tagged Wee1 (1 to 646 residues) expressed in human Expi293F cells assessed as desso...


J Med Chem 60: 7863-7875 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00996
BindingDB Entry DOI: 10.7270/Q26112G9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775 | US11124518, Example AZD1775 |...)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1
Show InChI InChI=1S/C27H32N8O2/c1-5-13-34-25(36)21-18-28-26(29-19-9-11-20(12-10-19)33-16-14-32(4)15-17-33)31-24(21)35(34)23-8-6-7-22(30-23)27(2,3)37/h5-12,18,37H,1,13-17H2,2-4H3,(H,28,29,31)
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n/an/an/a 13n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged Wee1 kinase domain (291 to 575 residues) expressed in Escherichia coli BL21 (DE3) by iso...


J Med Chem 60: 7863-7875 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00996
BindingDB Entry DOI: 10.7270/Q26112G9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)