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US10155764, Example 14A

E3L013667
Internal ID: BDB013667
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB013667/BDB013667.sdf
Basic Properties
Compound ID
E3L013667
Internal ID
BDB013667
Molecular formula
C14H19N5O
Molecular weight
273.340000
Exact mass
273.158960
XLogP
1.0103
TPSA
85.8300
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
YMSYHVGICLNROS-WDEREUQCSA-N
SMILES
Cn1nc(N[C@@H]2CCCC[C@@H]2N)c2ncccc2c1=O
Aliases
BDBM311420 (preferred) US10155764, Example 14A (source_name) BDBM311420 (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:BDBM311420 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM311420 Open - 10.7270/Q25M67T9
PubChem CID118928734 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(N[C@@H]2CCCC[C@@H]2N)c2ncccc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013667/BDB013667.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013667/BDB013667.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013667/BDB013667.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013667/BDB013667.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013667/BDB013667.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM311420 IC50 >5000 nM Low DOI: 10.7270/Q25M67T9 1