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Chem-US-00136

E3L013686
Internal ID: BDB013686
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013686/BDB013686.sdf
Basic Properties
Compound ID
E3L013686
Internal ID
BDB013686
Molecular formula
C19H21ClN4O
Molecular weight
356.857000
Exact mass
356.140389
XLogP
3.3017
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
MWIWHWXVLBRFTA-UHFFFAOYSA-N
SMILES
CN(C)C(CNc1nn(C)c(=O)c2ccccc12)c1ccc(Cl)cc1
Aliases
BDBM311439 (preferred) Chem-US-00136 (source_name) BDBM311439 (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:BDBM311439 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311439 Open - 10.7270/Q25M67T9
PubChem CID118928696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(CNc1nn(C)c(=O)c2ccccc12)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013686/BDB013686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013686/BDB013686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013686/BDB013686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013686/BDB013686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013686/BDB013686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311439 IC50 120 nM Moderate DOI: 10.7270/Q25M67T9 1