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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 448.9
BDBM150076

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))
BDBM150076
PNG
(US8975417, 136)
Show SMILES Cc1nnc2c(C)cc(cn12)N1C(c2c(C)n(nc2C1=O)C1COC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClN6O2/c1-12-8-17(9-28-14(3)25-26-22(12)28)29-21(15-4-6-16(24)7-5-15)19-13(2)30(18-10-32-11-18)27-20(19)23(29)31/h4-9,18,21H,10-11H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 110n/an/an/an/a7.530



Novartis AG

US Patent


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...


US Patent US8975417 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CRX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM150076
PNG
(US8975417, 136)
Show SMILES Cc1nnc2c(C)cc(cn12)N1C(c2c(C)n(nc2C1=O)C1COC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClN6O2/c1-12-8-17(9-28-14(3)25-26-22(12)28)29-21(15-4-6-16(24)7-5-15)19-13(2)30(18-10-32-11-18)27-20(19)23(29)31/h4-9,18,21H,10-11H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 130n/an/an/an/a7.530



Novartis AG

US Patent


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...


US Patent US8975417 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CRX
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM150076
PNG
(US8975417, 136)
Show SMILES Cc1nnc2c(C)cc(cn12)N1C(c2c(C)n(nc2C1=O)C1COC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClN6O2/c1-12-8-17(9-28-14(3)25-26-22(12)28)29-21(15-4-6-16(24)7-5-15)19-13(2)30(18-10-32-11-18)27-20(19)23(29)31/h4-9,18,21H,10-11H2,1-3H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 140n/an/an/an/a7.530



Novartis AG

US Patent


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...


US Patent US8975417 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CRX
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM150076
PNG
(US8975417, 136)
Show SMILES Cc1nnc2c(C)cc(cn12)N1C(c2c(C)n(nc2C1=O)C1COC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C23H21ClN6O2/c1-12-8-17(9-28-14(3)25-26-22(12)28)29-21(15-4-6-16(24)7-5-15)19-13(2)30(18-10-32-11-18)27-20(19)23(29)31/h4-9,18,21H,10-11H2,1-3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 4.30E+3n/an/an/an/a7.530



Novartis AG

US Patent


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 ...


US Patent US8975417 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CRX
More data for this
Ligand-Target Pair