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BDBM50005483 CHEMBL138196::CHEMBL3234253

SMILES: CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCC1CCN(CC1)C(C)=O

InChI Key: InChIKey=DRBVUHJDRZINML-UHFFFAOYSA-N

Data: 3 IC50  1 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 4 hits for monomerid = 50005483   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50005483
PNG
(CHEMBL138196 | CHEMBL3234253)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCC1CCN(CC1)C(C)=O
Show InChI InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.03E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay


Eur J Med Chem 78: 431-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.065
BindingDB Entry DOI: 10.7270/Q2W66N9X
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50005483
PNG
(CHEMBL138196 | CHEMBL3234253)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCC1CCN(CC1)C(C)=O
Show InChI InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 2.34E+3n/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration...


J Med Chem 59: 1565-79 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01511
BindingDB Entry DOI: 10.7270/Q2N87CPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50005483
PNG
(CHEMBL138196 | CHEMBL3234253)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCC1CCN(CC1)C(C)=O
Show InChI InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 3.18E+3n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL


Assay Description
Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substr...


J Med Chem 59: 1565-79 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01511
BindingDB Entry DOI: 10.7270/Q2N87CPF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM50005483
PNG
(CHEMBL138196 | CHEMBL3234253)
Show SMILES CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCC1CCN(CC1)C(C)=O
Show InChI InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay


Eur J Med Chem 78: 431-41 (2014)


Article DOI: 10.1016/j.ejmech.2014.03.065
BindingDB Entry DOI: 10.7270/Q2W66N9X
More data for this
Ligand-Target Pair