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Chem-US-00144

E3L013692
Internal ID: BDB013692
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013692/BDB013692.sdf
Basic Properties
Compound ID
E3L013692
Internal ID
BDB013692
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 170.00000000 nM
1 activity record(s) imported
InChIKey
LRVWNHCDCUGTNF-UXHICEINSA-N
SMILES
CN(C)[C@H]1CN(c2ccc(Cl)cc2)CC[C@H]1Nc1nn(C)c(=O)c2ccccc12
Aliases
BDBM311447 (preferred) Chem-US-00144 (source_name) BDBM311447 (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:BDBM311447 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311447 Open - 10.7270/Q25M67T9
PubChem CID118928681 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/BDB013692/BDB013692.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013692/BDB013692.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013692/BDB013692.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013692/BDB013692.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013692/BDB013692.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311447 IC50 170 nM Moderate DOI: 10.7270/Q25M67T9 1