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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Serine/threonine-protein kinase ATR' and Ligand = 'BDBM420839'   
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))
BDBM420839
PNG
(US10479784, Compound IA-341 | US10961232, Compound...)
Show SMILES C[C@@H](O)CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)C(C)C)c(F)c1 |r|
Show InChI InChI=1S/C25H27FN6O4S/c1-14(2)37(34,35)18-7-5-17(6-8-18)21-13-29-23(27)22(30-21)25-32-31-24(36-25)19-9-4-16(10-20(19)26)12-28-11-15(3)33/h4-10,13-15,28,33H,11-12H2,1-3H3,(H2,27,29)/t15-/m1/s1
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<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...


US Patent US10961232 (2021)


BindingDB Entry DOI: 10.7270/Q2VT1W6G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM420839
PNG
(US10479784, Compound IA-341 | US10961232, Compound...)
Show SMILES C[C@@H](O)CNCc1ccc(-c2nnc(o2)-c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)C(C)C)c(F)c1 |r|
Show InChI InChI=1S/C25H27FN6O4S/c1-14(2)37(34,35)18-7-5-17(6-8-18)21-13-29-23(27)22(30-21)25-32-31-24(36-25)19-9-4-16(10-20(19)26)12-28-11-15(3)33/h4-10,13-15,28,33H,11-12H2,1-3H3,(H2,27,29)/t15-/m1/s1
PDB

Reactome pathway

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
UniChem
US Patent
<10n/an/an/an/an/an/an/an/a



VERTEX PHARMACEUTICALS INCORPORATED

US Patent


Assay Description
Compounds were screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays were carried out in a mixtu...


US Patent US10479784 (2019)


BindingDB Entry DOI: 10.7270/Q2GF0WVD
More data for this
Ligand-Target Pair