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US10155764, Example 49

E3L013712
Internal ID: BDB013712
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013712/BDB013712.sdf
Basic Properties
Compound ID
E3L013712
Internal ID
BDB013712
Molecular formula
C15H22N4O2
Molecular weight
290.367000
Exact mass
290.174276
XLogP
0.9236
TPSA
59.3900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
MBKNYOLGXFBHTH-UHFFFAOYSA-N
SMILES
COCCN(C)CCNc1nn(C)c(=O)c2ccccc12
Aliases
BDBM311467 (preferred) US10155764, Example 49 (source_name) BDBM311467 (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:BDBM311467 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311467 Open - 10.7270/Q25M67T9
PubChem CID118917308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)CCNc1nn(C)c(=O)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013712/BDB013712.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013712/BDB013712.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013712/BDB013712.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013712/BDB013712.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013712/BDB013712.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311467 IC50 3500 nM Low DOI: 10.7270/Q25M67T9 1