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Chem-US-00223

E3L013748
Internal ID: BDB013748
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013748/BDB013748.sdf
Basic Properties
Compound ID
E3L013748
Internal ID
BDB013748
Molecular formula
C21H26N4O2
Molecular weight
366.465000
Exact mass
366.205576
XLogP
3.0454
TPSA
59.3900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 73.00000000 nM
1 activity record(s) imported
InChIKey
KKTPWULYMLKJNJ-IFXJQAMLSA-N
SMILES
COc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cc1
Aliases
BDBM311504 (preferred) Chem-US-00223 (source_name) BDBM311504 (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:BDBM311504 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311504 Open - 10.7270/Q25M67T9
PubChem CID118928697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc([C@@H]([C@H](C)Nc2nn(C)c(=O)c3ccccc23)N(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013748/BDB013748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013748/BDB013748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013748/BDB013748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013748/BDB013748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013748/BDB013748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311504 IC50 73 nM High DOI: 10.7270/Q25M67T9 1