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BDBM179283 US9125915, compound 6

SMILES: COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1

InChI Key: InChIKey=GGRCIHACOIMRKY-GGYSOQFKNA-N

Data: 2 KI  3 IC50

PDB links: 3 PDB IDs match this monomer.

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 5 hits for monomerid = 179283   
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


(Homo sapiens (Human))
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
17n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugat...


J Med Chem 60: 3828-3850 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
17n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay


Bioorg Med Chem Lett 27: 2225-2233 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of adenosine A3 receptor (unknown origin)


J Med Chem 61: 8504-8535 (2018)

More data for this
Ligand-Target Pair
Putative peripheral benzodiazepine receptor-related protein


(Homo sapiens)
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PubMed
n/an/a 400n/an/an/an/an/an/a



AbbVie Inc.

Curated by ChEMBL


Assay Description
Inhibition of peripheral-type benzodiazepine receptor (unknown origin)


J Med Chem 61: 8504-8535 (2018)

More data for this
Ligand-Target Pair
H4-BRD4


(Homo sapiens (Human))
BDBM179283
PNG
(US9125915, compound 6)
Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1
Show InChI InChI=1/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/s2
PDB

GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
US Patent
n/an/a 18.2n/an/an/an/an/a25



Mitsubishi Tanabe Pharma Corporation

US Patent


Assay Description
An expression vector containing cDNA of BRD2, 3 and 4 added with Flag-tag was transfected to CHO cell, and a cell lysate was prepared 24 hr later. Bi...


US Patent US9125915 (2015)


BindingDB Entry DOI: 10.7270/Q26972BJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)