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US10239861, Example 17

E3L016564
Internal ID: BDB016564
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016564/BDB016564.sdf
Basic Properties
Compound ID
E3L016564
Internal ID
BDB016564
Molecular formula
C15H25ClN4
Molecular weight
296.846000
Exact mass
296.176774
XLogP
2.3782
TPSA
30.5400
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 312.00000000 nM
1 activity record(s) imported
InChIKey
SOLXTQKCZRTDMH-ONEGZZNKSA-N
SMILES
C/C=C/CN1C=C(Cl)C(NC2CCCCN(C)C2)=CN1
Aliases
BDBM371537 (preferred) US10239861, Example 17 (source_name) BDBM371537 (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:BDBM371537 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371537 Open - 10.7270/Q2X06991
PubChem CID145713116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C/C=C/CN1C=C(Cl)C(NC2CCCCN(C)C2)=CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016564/BDB016564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016564/BDB016564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016564/BDB016564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016564/BDB016564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016564/BDB016564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371537 IC50 312 nM Moderate DOI: 10.7270/Q2X06991 1