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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 = 'BDBM220512'   
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))
BDBM220512
PNG
(US9296741, 101)
Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H25F2N3O4S/c1-3-32(29,30)26-14-4-5-19(31-15-6-9-22(23,24)10-7-15)17(12-14)18-13-27(2)21(28)20-16(18)8-11-25-20/h4-5,8,11-13,15,25-26H,3,6-7,9-10H2,1-2H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.20 -50.9n/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))
BDBM220512
PNG
(US9296741, 101)
Show SMILES CCS(=O)(=O)Nc1ccc(OC2CCC(F)(F)CC2)c(c1)-c1cn(C)c(=O)c2[nH]ccc12
Show InChI InChI=1S/C22H25F2N3O4S/c1-3-32(29,30)26-14-4-5-19(31-15-6-9-22(23,24)10-7-15)17(12-14)18-13-27(2)21(28)20-16(18)8-11-25-20/h4-5,8,11-13,15,25-26H,3,6-7,9-10H2,1-2H3
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
4.30 -47.8n/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