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Chem-US-00145

E3L013693
Internal ID: BDB013693
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013693/BDB013693.sdf
Basic Properties
Compound ID
E3L013693
Internal ID
BDB013693
Molecular formula
C22H26ClN5O
Molecular weight
411.937000
Exact mass
411.182588
XLogP
3.2079
TPSA
53.4000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
LRVWNHCDCUGTNF-PMACEKPBSA-N
SMILES
CN(C)[C@H]1CN(c2ccc(Cl)cc2)CC[C@@H]1Nc1nn(C)c(=O)c2ccccc12
Aliases
BDBM311448 (preferred) Chem-US-00145 (source_name) BDBM311448 (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:BDBM311448 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311448 Open - 10.7270/Q25M67T9
PubChem CID118928707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)[C@H]1CN(c2ccc(Cl)cc2)CC[C@@H]1Nc1nn(C)c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013693/BDB013693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013693/BDB013693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013693/BDB013693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013693/BDB013693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013693/BDB013693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311448 IC50 40 nM High DOI: 10.7270/Q25M67T9 1