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BDBM50198751 CHEMBL3927642

SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]1CCCN(C)C1)-c1cc(OC)cc(OC)c1

InChI Key: InChIKey=CUJLWYCUPPPASA-NRFANRHFSA-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 = 50198751   
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))
BDBM50198751
PNG
(CHEMBL3927642)
Show SMILES CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]1CCCN(C)C1)-c1cc(OC)cc(OC)c1
Show InChI InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 5.02E+3n/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Binding affinity to human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 by isothermal titration calorimetry


J Med Chem 59: 8889-8912 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00774
BindingDB Entry DOI: 10.7270/Q2736SVT
More data for this
Ligand-Target Pair
CREB-binding protein/Histone acetyltransferase p300


(Homo sapiens (Human))
BDBM50198751
PNG
(CHEMBL3927642)
Show SMILES CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]1CCCN(C)C1)-c1cc(OC)cc(OC)c1
Show InChI InChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 134n/an/an/an/an/a



Ludwig-Maximilians-Universit£t M£nchen

Curated by ChEMBL


Assay Description
Binding affinity to human CBP/P300 expressed in Escherichia coli BL21(DE3)-R3 by isothermal titration calorimetry


J Med Chem 59: 8889-8912 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00774
BindingDB Entry DOI: 10.7270/Q2736SVT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)