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Chem-US-00159

E3L013707
Internal ID: BDB013707
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013707/BDB013707.sdf
Basic Properties
Compound ID
E3L013707
Internal ID
BDB013707
Molecular formula
C19H21N5O
Molecular weight
335.411000
Exact mass
335.174610
XLogP
1.9680
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 4800.00000000 nM
1 activity record(s) imported
InChIKey
DSFVLXUQJUVJAE-DOTOQJQBSA-N
SMILES
CN(C)[C@@H]1c2ccccc2C[C@@H]1Nc1nn(C)c(=O)c2cccnc12
Aliases
BDBM311462 (preferred) Chem-US-00159 (source_name) BDBM311462 (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:BDBM311462 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311462 Open - 10.7270/Q25M67T9
PubChem CID118928738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@@H]1c2ccccc2C[C@@H]1Nc1nn(C)c(=O)c2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013707/BDB013707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013707/BDB013707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013707/BDB013707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013707/BDB013707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013707/BDB013707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311462 IC50 4800 nM Low DOI: 10.7270/Q25M67T9 1