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US10239861, Example 33

E3L016578
Internal ID: BDB016578
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016578/BDB016578.sdf
Basic Properties
Compound ID
E3L016578
Internal ID
BDB016578
Molecular formula
C16H20ClN5O
Molecular weight
333.823000
Exact mass
333.135638
XLogP
1.9052
TPSA
63.0500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1980.00000000 nM
1 activity record(s) imported
InChIKey
JQFSARUOROKFGB-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCN(Cc3ccccn3)C2)c(Cl)c1=O
Aliases
BDBM371553 (preferred) US10239861, Example 33 (source_name) BDBM371553 (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:BDBM371553 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371553 Open - 10.7270/Q2X06991
PubChem CID121472649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCN(Cc3ccccn3)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016578/BDB016578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016578/BDB016578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016578/BDB016578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016578/BDB016578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016578/BDB016578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371553 IC50 1980 nM Low DOI: 10.7270/Q2X06991 1