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US10239861, Example 9

E3L016557
Internal ID: BDB016557
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016557/BDB016557.sdf
Basic Properties
Compound ID
E3L016557
Internal ID
BDB016557
Molecular formula
C15H18ClN5O
Molecular weight
319.796000
Exact mass
319.119988
XLogP
1.9096
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 403.00000000 nM
1 activity record(s) imported
InChIKey
XZMIUZUJAHVGHS-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCN(c3ccccn3)C2)c(Cl)c1=O
Aliases
BDBM371529 (preferred) US10239861, Example 9 (source_name) BDBM371529 (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:BDBM371529 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371529 Open - 10.7270/Q2X06991
PubChem CID121476456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCN(c3ccccn3)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016557/BDB016557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016557/BDB016557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016557/BDB016557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016557/BDB016557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016557/BDB016557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371529 IC50 403 nM Moderate DOI: 10.7270/Q2X06991 1