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BDBM50159062 CHEMBL3786031

SMILES: CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1

InChI Key: InChIKey=ZRRMTUAVTCNCOA-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50159062   
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))
BDBM50159062
PNG
(CHEMBL3786031)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1
Show InChI InChI=1S/C20H27N3O6S/c1-5-14-18(17(26)11-24)12(4)21-19(14)20(27)22-15-10-13(8-9-16(15)25)30(28,29)23(6-2)7-3/h8-10,21,24-25H,5-7,11H2,1-4H3,(H,22,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 7.90E+3n/an/an/an/an/a



Albert-Ludwigs-Universit£t Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50159062
PNG
(CHEMBL3786031)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1
Show InChI InChI=1S/C20H27N3O6S/c1-5-14-18(17(26)11-24)12(4)21-19(14)20(27)22-15-10-13(8-9-16(15)25)30(28,29)23(6-2)7-3/h8-10,21,24-25H,5-7,11H2,1-4H3,(H,22,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 1.10E+4n/an/an/an/an/a



Albert-Ludwigs-Universit£t Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRD3 bromodomain 2 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50159062
PNG
(CHEMBL3786031)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(=O)CO)c2CC)c1
Show InChI InChI=1S/C20H27N3O6S/c1-5-14-18(17(26)11-24)12(4)21-19(14)20(27)22-15-10-13(8-9-16(15)25)30(28,29)23(6-2)7-3/h8-10,21,24-25H,5-7,11H2,1-4H3,(H,22,27)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 4.90E+3n/an/an/an/an/a



Albert-Ludwigs-Universit£t Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRD3 bromodomain 1 by isothermal titration calorimetry


J Med Chem 59: 1518-30 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01267
BindingDB Entry DOI: 10.7270/Q27H1MHH
More data for this
Ligand-Target Pair