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US10239861, Example 31

E3L016576
Internal ID: BDB016576
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016576/BDB016576.sdf
Basic Properties
Compound ID
E3L016576
Internal ID
BDB016576
Molecular formula
C13H19ClN4O2
Molecular weight
298.774000
Exact mass
298.119654
XLogP
0.7088
TPSA
59.3900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 1220.00000000 nM
1 activity record(s) imported
InChIKey
CFRDBPXDMMANCI-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCN(C3COC3)C2)c(Cl)c1=O
Aliases
BDBM371551 (preferred) US10239861, Example 31 (source_name) BDBM371551 (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:BDBM371551 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371551 Open - 10.7270/Q2X06991
PubChem CID121472662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCN(C3COC3)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016576/BDB016576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016576/BDB016576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016576/BDB016576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016576/BDB016576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016576/BDB016576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371551 IC50 1220 nM Low DOI: 10.7270/Q2X06991 1