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BDBM350085 BDBM50226746::Synthesis of 3-[3-[4-[dideuterio(methylamino)methyl]phenyl]isoxazol-5-yl]-5-(4-isopropylsulfonylphenyl)pyrazin-2-amine ::US10208027, Compound II-1::US10208027, Compound II-2::US10208027, Compound II-3::US10208027, Compound II-4

SMILES: CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C

InChI Key: InChIKey=JZCWLJDSIRUGIN-UHFFFAOYSA-N

Data: 8 KI

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 8 hits for monomerid = 350085   
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
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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US Patent
0.148n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds can be screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays are carried out in a mixt...


US Patent US10208027 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QX5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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0.200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds can be screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays are carried out in a mixt...


US Patent US10208027 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QX5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds can be screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays are carried out in a mixt...


US Patent US10208027 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QX5
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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<1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Incorporated

US Patent


Assay Description
Compounds can be screened for their ability to inhibit ATR kinase using a radioactive-phosphate incorporation assay. Assays are carried out in a mixt...


US Patent US10208027 (2019)


BindingDB Entry DOI: 10.7270/Q27S7QX5
More data for this
Ligand-Target Pair
Carbonic anhydrases; II & IX


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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>5.00E+4n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay


Eur J Med Chem 127: 691-702 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.037
BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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>5.00E+4n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 12 after 15 mins by stopped-flow CO2 hydration assay


Eur J Med Chem 127: 691-702 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.037
BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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>5.00E+4n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay


Eur J Med Chem 127: 691-702 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.037
BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair
Carbonic anhydrase 1


(Homo sapiens (Human))
BDBM350085
PNG
(BDBM50226746 | Synthesis of 3-[3-[4-[dideuterio(me...)
Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C
Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27)
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>5.00E+4n/an/an/an/an/an/an/an/a



Maastricht University Medical Centre

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay


Eur J Med Chem 127: 691-702 (2017)


Article DOI: 10.1016/j.ejmech.2016.10.037
BindingDB Entry DOI: 10.7270/Q2MK6G3G
More data for this
Ligand-Target Pair