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Epicept NP-1

E3L055058
Internal ID: BDB055058
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB055058/BDB055058.sdf
Basic Properties
Compound ID
E3L055058
Internal ID
BDB055058
Molecular formula
C10H15N3O2
Molecular weight
209.249000
Exact mass
209.116427
XLogP
1.6639
TPSA
81.1900
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
15 / 1
Activity summary
IC50 unknown 1600.00000000 nM
5 activity record(s) imported
InChIKey
FKZUPMCBVURANR-UHFFFAOYSA-N
SMILES
Cc1ccc(NCCCN)c([N+](=O)[O-])c1
Aliases
BDBM50398244 (preferred) Epicept NP-1 (source_name) BDBM50398244 (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:BDBM50398244 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50398244 Open - 10.1021/acs.jmedchem.6b01566; 10.1021/jm300915b; 10.1021/acs.jmedchem.9b00096; 10.7270/Q2HQ444G; 10.1021/acs.jmedchem.2c01638 PMID: 28002667; 22924434; 30998845; 34591474; 36695774
PubChem CID5276854 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NCCCN)c([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055058/BDB055058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055058/BDB055058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055058/BDB055058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055058/BDB055058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055058/BDB055058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50398244 IC50 1600 nM Low DOI: 10.1021/jm300915b
PMID: 22924434 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50398244 IC50 5000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50398244 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.9b00096
PMID: 30998845 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50398244 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50398244 IC50 1600 nM Low DOI: 10.1021/acs.jmedchem.2c01638
PMID: 36695774 		1