BindingDB logo
myBDB logout

BDBM331243 13-Ethoxy-8-[(S)-(4-fluorophenyl)(oxan-4-yl)methyl]-10-methanesulfonyl-5-[4-(2H3)methyl-1-methyl-1H-1,2,3-triazol-5-yl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(13),2::US9725449, Example 77

SMILES: CCOc1ncc(c2n([C@@H](C3CCOCC3)c3ccc(F)cc3)c3cc(cnc3c12)-c1c(C)nnn1C)S(C)(=O)=O

InChI Key: InChIKey=BVIDOBTVRKDDJV-HHHXNRCGSA-N

Data: 1 IC50

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 1 hit for monomerid = 331243   
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 BRD4


(Homo sapiens (Human))		BDBM331243
PNG
(13-Ethoxy-8-[(S)-(4-fluorophenyl)(oxan-4-yl)methyl...)
Show SMILES CCOc1ncc(c2n([C@@H](C3CCOCC3)c3ccc(F)cc3)c3cc(cnc3c12)-c1c(C)nnn1C)S(C)(=O)=O |r|
Show InChI InChI=1S/C29H31FN6O4S/c1-5-40-29-24-25-22(14-20(15-31-25)26-17(2)33-34-35(26)3)36(28(24)23(16-32-29)41(4,37)38)27(19-10-12-39-13-11-19)18-6-8-21(30)9-7-18/h6-9,14-16,19,27H,5,10-13H2,1-4H3/t27-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a<1n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
The binding of compounds to bromodomain BRD4 (44-168), BRD4 (333-460), and BRD4 (1-477 or 44-460) was assessed using a time resolved fluorescent reso...

US Patent US9725449 (2017)


BindingDB Entry DOI: 10.7270/Q2P55QM6
More data for this
Ligand-Target Pair