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Chem-US-00169

E3L013714
Internal ID: BDB013714
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013714/BDB013714.sdf
Basic Properties
Compound ID
E3L013714
Internal ID
BDB013714
Molecular formula
C15H20N4O2
Molecular weight
288.351000
Exact mass
288.158626
XLogP
0.6760
TPSA
59.3900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
AQBBMSGNCGCOEZ-UHFFFAOYSA-N
SMILES
CN(CCNc1nn(C)c(=O)c2ccccc12)C1COC1
Aliases
BDBM311469 (preferred) Chem-US-00169 (source_name) BDBM311469 (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:BDBM311469 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311469 Open - 10.7270/Q25M67T9
PubChem CID118928742 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCNc1nn(C)c(=O)c2ccccc12)C1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013714/BDB013714.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013714/BDB013714.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013714/BDB013714.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013714/BDB013714.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013714/BDB013714.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311469 IC50 800 nM Moderate DOI: 10.7270/Q25M67T9 1