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Compile Data Set for Download or QSAR

Found 3 hits of ki for monomerid = 220470   
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 [57-168]


(Homo sapiens (Human))
BDBM220470
PNG
(US9296741, 59)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H23F2N3O4S/c1-26-12-17(15-7-10-24-19(15)20(26)27)16-11-13(25-31(2,28)29)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14,24-25H,5-6,8-9H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.840 -51.8n/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
Bromodomain-containing protein 4 [352-457]


(Homo sapiens (Human))
BDBM220470
PNG
(US9296741, 59)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H23F2N3O4S/c1-26-12-17(15-7-10-24-19(15)20(26)27)16-11-13(25-31(2,28)29)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14,24-25H,5-6,8-9H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
1.60 -50.2n/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


(Homo sapiens (Human))
BDBM220470
PNG
(US9296741, 59)
Show SMILES Cn1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c2c1=O
Show InChI InChI=1S/C21H23F2N3O4S/c1-26-12-17(15-7-10-24-19(15)20(26)27)16-11-13(25-31(2,28)29)3-4-18(16)30-14-5-8-21(22,23)9-6-14/h3-4,7,10-12,14,24-25H,5-6,8-9H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
19n/an/an/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay


J Med Chem 60: 8369-8384 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00746
BindingDB Entry DOI: 10.7270/Q2251MB8
More data for this
Ligand-Target Pair