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US10239861, Example 42

E3L016587
Internal ID: BDB016587
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016587/BDB016587.sdf
Basic Properties
Compound ID
E3L016587
Internal ID
BDB016587
Molecular formula
C17H19ClF2N4O
Molecular weight
368.815000
Exact mass
368.121545
XLogP
2.7884
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
JEJJCYAHCAGGCG-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCN(Cc3c(F)cccc3F)C2)c(Cl)c1=O
Aliases
BDBM371562 (preferred) US10239861, Example 42 (source_name) BDBM371562 (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:BDBM371562 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371562 Open - 10.7270/Q2X06991
PubChem CID121476433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCN(Cc3c(F)cccc3F)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016587/BDB016587.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016587/BDB016587.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016587/BDB016587.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016587/BDB016587.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016587/BDB016587.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371562 IC50 1000 nM Moderate DOI: 10.7270/Q2X06991 1