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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase ATR' and Ligand = 'BDBM268079'   
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
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM268079
PNG
(2-[(3R)-3-methylmorpholin-4-yl]-4-(1-methyl-1H-pyr...)
Show SMILES C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1 |r|
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UniChem
Article
PubMed
7n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114580
BindingDB Entry DOI: 10.7270/Q261149W
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM268079
PNG
(2-[(3R)-3-methylmorpholin-4-yl]-4-(1-methyl-1H-pyr...)
Show SMILES C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1 |r|
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[...


J Med Chem 63: 7293-7325 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00369
BindingDB Entry DOI: 10.7270/Q29C71ZT
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM268079
PNG
(2-[(3R)-3-methylmorpholin-4-yl]-4-(1-methyl-1H-pyr...)
Show SMILES C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1 |r|
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US Patent
n/an/a 7.24n/an/an/an/a7.0n/a



Bayer Pharma Aktiengesellschaft

US Patent


Assay Description
To determine of binding activity of the test compounds, full-length human ATR protein was expressed and purified together with ATRIP as described abo...


US Patent US9549932 (2017)


BindingDB Entry DOI: 10.7270/Q27S7QSC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM268079
PNG
(2-[(3R)-3-methylmorpholin-4-yl]-4-(1-methyl-1H-pyr...)
Show SMILES C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1 |r|
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 36n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric ...


J Med Chem 63: 7293-7325 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00369
BindingDB Entry DOI: 10.7270/Q29C71ZT
More data for this
Ligand-Target Pair