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BDBM50159027 CHEMBL3785713

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

InChI Key: InChIKey=BXFSSYQFFSWQEA-UHFFFAOYSA-N

Data: 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 2 hits for monomerid = 50159027   
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
Peregrin


(Homo sapiens (Human))
BDBM50159027
PNG
(CHEMBL3785713)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(N)=O)c2CC)c1
Show InChI InChI=1S/C19H26N4O5S/c1-5-13-16(18(20)25)11(4)21-17(13)19(26)22-14-10-12(8-9-15(14)24)29(27,28)23(6-2)7-3/h8-10,21,24H,5-7H2,1-4H3,(H2,20,25)(H,22,26)
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 4.80E+4n/an/an/an/an/a



Albert-Ludwigs-Universit£t Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to partial length human BRPF1 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 4


(Homo sapiens (Human))
BDBM50159027
PNG
(CHEMBL3785713)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(N)=O)c2CC)c1
Show InChI InChI=1S/C19H26N4O5S/c1-5-13-16(18(20)25)11(4)21-17(13)19(26)22-14-10-12(8-9-15(14)24)29(27,28)23(6-2)7-3/h8-10,21,24H,5-7H2,1-4H3,(H2,20,25)(H,22,26)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 810n/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)