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BDBM50234930

E3L049184
Internal ID: BDB049184
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049184/BDB049184.sdf
Basic Properties
Compound ID
E3L049184
Internal ID
BDB049184
Molecular formula
C12H23N5O
Molecular weight
253.350000
Exact mass
253.190260
XLogP
-0.4809
TPSA
103.0400
HBA / HBD
5 / 4
Rotatable bonds
9
Heavy atoms / rings
18 / 1
Activity summary
IC50 unknown 900.00000000 nM
2 activity record(s) imported
InChIKey
AEYIFKVDXWZVRJ-UHFFFAOYSA-N
SMILES
NCCCNCc1ccc(NCCCN)[n+]([O-])c1
Aliases
BDBM50234930 (preferred) BDBM50234930 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234930 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234930 Open - 10.1021/acs.jmedchem.6b01566; 10.1021/acs.jmedchem.9b00096 PMID: 28002667; 30998845
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCCNCc1ccc(NCCCN)[n+]([O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049184/BDB049184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049184/BDB049184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049184/BDB049184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049184/BDB049184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049184/BDB049184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234930 IC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234930 IC50 900 nM Moderate DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1