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US10155764, Example 19

E3L013676
Internal ID: BDB013676
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013676/BDB013676.sdf
Basic Properties
Compound ID
E3L013676
Internal ID
BDB013676
Molecular formula
C11H13N5O
Molecular weight
231.259000
Exact mass
231.112010
XLogP
-0.2878
TPSA
71.8400
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
CXRFLTVSFTULGL-UHFFFAOYSA-N
SMILES
Cn1nc(NC2CNC2)c2ncccc2c1=O
Aliases
BDBM311429 (preferred) US10155764, Example 19 (source_name) BDBM311429 (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:BDBM311429 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311429 Open - 10.7270/Q25M67T9
PubChem CID118928601 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(NC2CNC2)c2ncccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013676/BDB013676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013676/BDB013676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013676/BDB013676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013676/BDB013676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013676/BDB013676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311429 IC50 3400 nM Low DOI: 10.7270/Q25M67T9 1