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BDBM245813 US9428514, 1

SMILES: CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cc(F)ccc2Cl)ccc1Oc1ccc(F)cc1F

InChI Key: InChIKey=WBQICVUFYVLOFN-UHFFFAOYSA-N

Data: 2 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 245813   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Bromodomain-containing protein 4 (BRD4)(352-457)


(Homo sapiens (Human))
BDBM245813
PNG
(US9428514, 1)
Show SMILES CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cc(F)ccc2Cl)ccc1Oc1ccc(F)cc1F
Show InChI InChI=1S/C28H22ClF3N2O4/c1-3-37-26-14-28(36)34(2)15-21(26)20-13-19(33-27(35)11-16-10-17(30)4-7-22(16)29)6-9-24(20)38-25-8-5-18(31)12-23(25)32/h4-10,12-15H,3,11H2,1-2H3,(H,33,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
24.6 -10.4n/an/an/an/an/a6.025



AbbVie Inc

US Patent


Assay Description
Assay method B: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution from one of the following: 0.47 mM to 7.8 ...


US Patent US9428514 (2016)


BindingDB Entry DOI: 10.7270/Q2ZG6R49
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4 (BRD4)(57-168)


(Homo sapiens (Human))
BDBM245813
PNG
(US9428514, 1)
Show SMILES CCOc1cc(=O)n(C)cc1-c1cc(NC(=O)Cc2cc(F)ccc2Cl)ccc1Oc1ccc(F)cc1F
Show InChI InChI=1S/C28H22ClF3N2O4/c1-3-37-26-14-28(36)34(2)15-21(26)20-13-19(33-27(35)11-16-10-17(30)4-7-22(16)29)6-9-24(20)38-25-8-5-18(31)12-23(25)32/h4-10,12-15H,3,11H2,1-2H3,(H,33,35)
PDB

GoogleScholar
PC cid
PC sid
UniChem
US Patent
331 -8.83n/an/an/an/an/a6.025



AbbVie Inc

US Patent


Assay Description
Assay method B: Compound dilution series were prepared in DMSO via an approximately 3-fold serial dilution from one of the following: 0.47 mM to 7.8 ...


US Patent US9428514 (2016)


BindingDB Entry DOI: 10.7270/Q2ZG6R49
More data for this
Ligand-Target Pair