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Chem-US-00153

E3L013701
Internal ID: BDB013701
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013701/BDB013701.sdf
Basic Properties
Compound ID
E3L013701
Internal ID
BDB013701
Molecular formula
C14H20N4O
Molecular weight
260.341000
Exact mass
260.163711
XLogP
1.3434
TPSA
58.9500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 9400.00000000 nM
1 activity record(s) imported
InChIKey
CKTMJAJTVLXEEZ-UHFFFAOYSA-N
SMILES
CC(C)NCCNc1nn(C)c(=O)c2ccccc12
Aliases
BDBM311456 (preferred) Chem-US-00153 (source_name) BDBM311456 (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:BDBM311456 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311456 Open - 10.7270/Q25M67T9
PubChem CID118928733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NCCNc1nn(C)c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013701/BDB013701.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013701/BDB013701.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013701/BDB013701.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013701/BDB013701.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013701/BDB013701.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311456 IC50 9400 nM Low DOI: 10.7270/Q25M67T9 1