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US10155764, Example 24

E3L013683
Internal ID: BDB013683
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013683/BDB013683.sdf
Basic Properties
Compound ID
E3L013683
Internal ID
BDB013683
Molecular formula
C15H20N4O
Molecular weight
272.352000
Exact mass
272.163711
XLogP
1.4412
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 920.00000000 nM
1 activity record(s) imported
InChIKey
FJTKMRSKOYACJM-UHFFFAOYSA-N
SMILES
Cn1nc(NCCN2CCCC2)c2ccccc2c1=O
Aliases
BDBM311436 (preferred) US10155764, Example 24 (source_name) BDBM311436 (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:BDBM311436 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311436 Open - 10.7270/Q25M67T9
PubChem CID118928724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(NCCN2CCCC2)c2ccccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013683/BDB013683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013683/BDB013683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013683/BDB013683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013683/BDB013683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013683/BDB013683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311436 IC50 920 nM Moderate DOI: 10.7270/Q25M67T9 1