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Chem-US-00141

E3L013691
Internal ID: BDB013691
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013691/BDB013691.sdf
Basic Properties
Compound ID
E3L013691
Internal ID
BDB013691
Molecular formula
C21H25ClN6O
Molecular weight
412.925000
Exact mass
412.177837
XLogP
2.6029
TPSA
66.2900
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 69.00000000 nM
3 activity record(s) imported
InChIKey
UGPZFEUGECMRRH-UHFFFAOYSA-N
SMILES
CN(C)C1CN(c2ccc(Cl)cc2)CCC1Nc1nn(C)c(=O)c2cccnc12
Aliases
BDBM311444 (preferred) Chem-US-00141 (source_name) BDBM311444 (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:BDBM311444 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311444 Open - 10.7270/Q25M67T9
PubChem CID118928706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1CN(c2ccc(Cl)cc2)CCC1Nc1nn(C)c(=O)c2cccnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013691/BDB013691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013691/BDB013691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013691/BDB013691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013691/BDB013691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013691/BDB013691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311444 IC50 69 nM High DOI: 10.7270/Q25M67T9 1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311444 IC50 150 nM Moderate DOI: 10.7270/Q25M67T9 1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311444 IC50 140 nM Moderate DOI: 10.7270/Q25M67T9 1