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US10239861, Example 11

E3L016559
Internal ID: BDB016559
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016559/BDB016559.sdf
Basic Properties
Compound ID
E3L016559
Internal ID
BDB016559
Molecular formula
C10H16ClN3O
Molecular weight
229.711000
Exact mass
229.098190
XLogP
1.1266
TPSA
36.5300
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 1020.00000000 nM
1 activity record(s) imported
InChIKey
QSVIXXIANJJWBT-UHFFFAOYSA-N
SMILES
CN1C=C(Cl)C(NC2CCCOC2)=CN1
Aliases
BDBM371531 (preferred) US10239861, Example 11 (source_name) BDBM371531 (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:BDBM371531 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371531 Open - 10.7270/Q2X06991
PubChem CID145713115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C=C(Cl)C(NC2CCCOC2)=CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016559/BDB016559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016559/BDB016559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016559/BDB016559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016559/BDB016559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016559/BDB016559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371531 IC50 1020 nM Low DOI: 10.7270/Q2X06991 1