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BDBM50341751 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)-phenyl)-N-phenylpyrazine-2-carboxamide::CHEMBL1766797

SMILES: CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1

InChI Key: InChIKey=GNEFGLFGNKFHAR-UHFFFAOYSA-N

Data: 2 KI  4 IC50

PDB links: 1 PDB ID matches 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 6 hits for monomerid = 50341751   
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
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
PDB

KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
6n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DNA-PK


Bioorg Med Chem Lett 22: 5352-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.06.053
BindingDB Entry DOI: 10.7270/Q23J3F2G
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Competitive inhibition of full length recombinant ATR Morrison equation analysis


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
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n/an/a 12n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine-protein kinase ATM


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
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n/an/a>8.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant ATM after 24 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase ATR


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
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n/an/a 420n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphorylation of H2AX by immunofluorescence microscopy


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair
DNA-dependent protein kinase


(Homo sapiens (Human))
BDBM50341751
PNG
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)
Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28)
PDB

KEGG

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
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Article
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n/an/a>8.00E+3n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay


J Med Chem 54: 2320-30 (2011)


Article DOI: 10.1021/jm101488z
BindingDB Entry DOI: 10.7270/Q2WS8TK6
More data for this
Ligand-Target Pair