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BDBM50240826 AZD-1775::MK-1775

SMILES: CN1CCN(CC1)c1ccc(Nc2ncc3c(n2)n(-c2cccc(n2)C(C)(C)O)n(CC=C)c3=O)cc1

InChI Key: InChIKey=BKWJAKQVGHWELA-UHFFFAOYSA-N

Data: 2 KI  3 IC50  8 Kd

PDB links: 3 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50240826   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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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470n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization...


Bioorg Med Chem 26: 4014-4024 (2018)


BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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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601n/an/an/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl...


Bioorg Med Chem 26: 4014-4024 (2018)


BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 110n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to human JAK2 JH1 domain assessed as dissociation constant by quantitative real-time PCR method


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
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 3n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to human PLK1 assessed as dissociation constant by quantitative real-time PCR method


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
Wee1-like protein kinase 2


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 3.90n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human full-length N-terminal His8-tagged Wee2 (1 to 567 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)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 26n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to human JAK3 JH1 domain assessed as dissociation constant by quantitative real-time PCR method


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
Tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 4.94E+3n/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization...


Bioorg Med Chem 26: 4014-4024 (2018)


BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 324n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged Myt1 kinase domain (75 to 361 residues) by isothermal titration calorimetry


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)
Tyrosine- and threonine-specific cdc2-inhibitory kinase


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 1.34E+3n/an/an/an/an/an/a



Martin-Luther-University Halle-Wittenberg

Curated by ChEMBL


Assay Description
Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl...


Bioorg Med Chem 26: 4014-4024 (2018)


BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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)


BindingDB Entry DOI: 10.7270/Q29Z97K0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Wee1-like protein kinase 2


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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 27n/an/an/an/an/a



Moffitt Cancer Center

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His6-tagged Wee2 kinase domain (202 to 492 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)
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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)
Serine/threonine-protein kinase WEE1


(Homo sapiens (Human))
BDBM50240826
PNG
(AZD-1775 | MK-1775)
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)