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US10239861, Example 39

E3L016584
Internal ID: BDB016584
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016584/BDB016584.sdf
Basic Properties
Compound ID
E3L016584
Internal ID
BDB016584
Molecular formula
C15H15ClN4O2
Molecular weight
318.764000
Exact mass
318.088353
XLogP
1.0867
TPSA
76.0200
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
NTJSEMQIBRYUHR-GFCCVEGCSA-N
SMILES
Cn1ncc(Cl)c(N[C@@H]2Cc3ccccc3CNC2=O)c1=O
Aliases
BDBM371559 (preferred) US10239861, Example 39 (source_name) BDBM371559 (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:BDBM371559 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371559 Open - 10.7270/Q2X06991
PubChem CID121472640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(Cl)c(N[C@@H]2Cc3ccccc3CNC2=O)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016584/BDB016584.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016584/BDB016584.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016584/BDB016584.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016584/BDB016584.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016584/BDB016584.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371559 IC50 102 nM Moderate DOI: 10.7270/Q2X06991 1