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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 559.0
BDBM380624

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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 4


(Homo sapiens (Human))
BDBM380624
PNG
(6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)...)
Show SMILES COc1ncc(-c2nc3C(=O)N(C(c3n2C(C)C)c2ccc(Cl)cc2)c2cc(C)c3nnc(C)n3c2)c(OC)n1
Show InChI InChI=1S/C28H27ClN8O3/c1-14(2)36-23-21(31-25(36)20-12-30-28(40-6)32-26(20)39-5)27(38)37(22(23)17-7-9-18(29)10-8-17)19-11-15(3)24-34-33-16(4)35(24)13-19/h7-14,22H,1-6H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 45n/an/an/an/an/an/a



Amgen



Assay Description
All assays were performed in 384 well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


Cancer Res 66: 8715-21 (2006)


BindingDB Entry DOI: 10.7270/Q2TM7DFQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM380624
PNG
(6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)...)
Show SMILES COc1ncc(-c2nc3C(=O)N(C(c3n2C(C)C)c2ccc(Cl)cc2)c2cc(C)c3nnc(C)n3c2)c(OC)n1
Show InChI InChI=1S/C28H27ClN8O3/c1-14(2)36-23-21(31-25(36)20-12-30-28(40-6)32-26(20)39-5)27(38)37(22(23)17-7-9-18(29)10-8-17)19-11-15(3)24-34-33-16(4)35(24)13-19/h7-14,22H,1-6H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 59n/an/an/an/an/an/a



Amgen



Assay Description
All assays were performed in 384 well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


Cancer Res 66: 8715-21 (2006)


BindingDB Entry DOI: 10.7270/Q2TM7DFQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM380624
PNG
(6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)...)
Show SMILES COc1ncc(-c2nc3C(=O)N(C(c3n2C(C)C)c2ccc(Cl)cc2)c2cc(C)c3nnc(C)n3c2)c(OC)n1
Show InChI InChI=1S/C28H27ClN8O3/c1-14(2)36-23-21(31-25(36)20-12-30-28(40-6)32-26(20)39-5)27(38)37(22(23)17-7-9-18(29)10-8-17)19-11-15(3)24-34-33-16(4)35(24)13-19/h7-14,22H,1-6H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 60n/an/an/an/an/an/a



Amgen



Assay Description
All assays were performed in 384 well microtiter plates. Each assay plate contained 8-point serial dilutions for 40 test compounds, plus 16 high- and...


Cancer Res 66: 8715-21 (2006)


BindingDB Entry DOI: 10.7270/Q2TM7DFQ
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM380624
PNG
(6-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)...)
Show SMILES COc1ncc(-c2nc3C(=O)N(C(c3n2C(C)C)c2ccc(Cl)cc2)c2cc(C)c3nnc(C)n3c2)c(OC)n1
Show InChI InChI=1S/C28H27ClN8O3/c1-14(2)36-23-21(31-25(36)20-12-30-28(40-6)32-26(20)39-5)27(38)37(22(23)17-7-9-18(29)10-8-17)19-11-15(3)24-34-33-16(4)35(24)13-19/h7-14,22H,1-6H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 6.30E+3n/an/an/an/an/an/a



Amgen



Assay Description
In order to assess bromodomain selectivity, we set up a binding assay using the bromodomain encoded by the CREBBP gene. Compounds were tested in the ...


Cancer Res 66: 8715-21 (2006)


BindingDB Entry DOI: 10.7270/Q2TM7DFQ
More data for this
Ligand-Target Pair