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US10239861, Example 14

E3L016561
Internal ID: BDB016561
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016561/BDB016561.sdf
Basic Properties
Compound ID
E3L016561
Internal ID
BDB016561
Molecular formula
C14H23ClN4O
Molecular weight
298.818000
Exact mass
298.156039
XLogP
2.3738
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 1090.00000000 nM
1 activity record(s) imported
InChIKey
SSSRBHYXFLBWBL-UHFFFAOYSA-N
SMILES
CC(C)n1ncc(NC2CCCCN(C)C2)c(Cl)c1=O
Aliases
BDBM371534 (preferred) US10239861, Example 14 (source_name) BDBM371534 (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:BDBM371534 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371534 Open - 10.7270/Q2X06991
PubChem CID121472669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ncc(NC2CCCCN(C)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016561/BDB016561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016561/BDB016561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016561/BDB016561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016561/BDB016561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016561/BDB016561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371534 IC50 1090 nM Low DOI: 10.7270/Q2X06991 1