BindingDB logo
myBDB logout

BDBM50399434 CHEMBL2179387

SMILES: COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1

InChI Key: InChIKey=TXZPMHLMPKIUGK-UHFFFAOYSA-N

Data: 4 IC50  2 Kd

PDB links: 1 PDB ID matches 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 6 hits for monomerid = 50399434   
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))
BDBM50399434
PNG
(CHEMBL2179387)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 136n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to first bromodomain of BRD4 (unknown origin)


J Med Chem 56: 8073-88 (2013)

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


(Homo sapiens (Human))
BDBM50399434
PNG
(CHEMBL2179387)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 980n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged BRD4 BD1 (49 to 170 residues) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 3...


Eur J Med Chem 121: 294-299 (2016)

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


(Homo sapiens (Human))
BDBM50399434
PNG
(CHEMBL2179387)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3.54E+3n/an/an/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 BD2 (342 to 460 residues) at 30 uM preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET...


Eur J Med Chem 121: 294-299 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein/p53


(Homo sapiens (human))
BDBM50399434
PNG
(CHEMBL2179387)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 4.90E+4n/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Binding affinity to CREBBP by SPR method


J Med Chem 55: 9831-7 (2012)

More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50399434
PNG
(CHEMBL2179387)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 220n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BRD4 isoform 1 by AlphaScreen assay


J Med Chem 55: 9831-7 (2012)

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


(Homo sapiens (Human))
BDBM50399434
PNG
(CHEMBL2179387)
Show SMILES COc1ccccc1S(=O)(=O)Nc1ccc2NC(=O)N(C)Cc2c1
Show InChI InChI=1S/C16H17N3O4S/c1-19-10-11-9-12(7-8-13(11)17-16(19)20)18-24(21,22)15-6-4-3-5-14(15)23-2/h3-9,18H,10H2,1-2H3,(H,17,20)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 220n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 1 using H4Ac4 peptide by amplified luminescent proximity homogeneous assay


J Med Chem 56: 3217-27 (2013)

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