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PubMed code 28402630

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50148549
PNG
(4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...)
Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C
Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
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n/an/a 128n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Alphascreen assay. Binding to BRD1A (domain start/stop: E556-A688) by alphascreen assay


J Med Chem 60: 4002-4022 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00306
BindingDB Entry DOI: 10.7270/Q2XG9TKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50148549
PNG
(4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...)
Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C
Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
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PubMed
n/an/a 282n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascreen assay


J Med Chem 60: 4002-4022 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00306
BindingDB Entry DOI: 10.7270/Q2XG9TKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peregrin


(Homo sapiens (Human))
BDBM50148549
PNG
(4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...)
Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C
Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
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PubMed
n/an/a 383n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Alphascreen assay. Binding to BRPF1B (domain start/stop: M626-G740) by alphascreen assay


J Med Chem 60: 4002-4022 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00306
BindingDB Entry DOI: 10.7270/Q2XG9TKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 1


(Homo sapiens (Human))
BDBM50148549
PNG
(4-Bromo-N-(2,3-dihydro-6-methoxy-1,3-dimethyl-2-ox...)
Show SMILES COc1cc2n(C)c(=O)n(C)c2cc1NS(=O)(=O)c1ccc(Br)cc1C
Show InChI InChI=1S/C17H18BrN3O4S/c1-10-7-11(18)5-6-16(10)26(23,24)19-12-8-13-14(9-15(12)25-4)21(3)17(22)20(13)2/h5-9,19H,1-4H3
PDB

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UniProtKB/SwissProt

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PubMed
n/an/a 1.68E+3n/an/an/an/an/an/a



Bayer AG

Curated by ChEMBL


Assay Description
Alphascreen assay. Binding to BRD1A (domain start/stop: E556-A688) by alphascreen assay


J Med Chem 60: 4002-4022 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00306
BindingDB Entry DOI: 10.7270/Q2XG9TKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%