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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Bromodomain-containing protein 4 (BRD4)' and Ligand = 'BDBM220518'   
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 (BRD4)


(Homo sapiens (Human))
BDBM220518
PNG
(US9296741, 107)
Show SMILES Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H22F3N3O5S/c1-27-10-17(15-6-7-25-19(15)20(27)28)16-9-13(26-33(29,30)12-21(22,23)24)4-5-18(16)32-14-3-2-8-31-11-14/h4-7,9-10,14,25-26H,2-3,8,11-12H2,1H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.5 -53.1n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)


(Homo sapiens (Human))
BDBM220518
PNG
(US9296741, 107)
Show SMILES Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC2CCCOC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H22F3N3O5S/c1-27-10-17(15-6-7-25-19(15)20(27)28)16-9-13(26-33(29,30)12-21(22,23)24)4-5-18(16)32-14-3-2-8-31-11-14/h4-7,9-10,14,25-26H,2-3,8,11-12H2,1H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.870 -51.7n/an/an/an/an/a6.025



AbbVie Inc.

US Patent


Assay Description
A time-resolved fluorescence resonance energy transfer (TR-FRET) assay was used to determine the affinities of compounds of the Examples listed in Ta...


US Patent US9296741 (2016)


BindingDB Entry DOI: 10.7270/Q26W98ZQ
More data for this
Ligand-Target Pair