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US10239861, Example 43

E3L016588
Internal ID: BDB016588
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016588/BDB016588.sdf
Basic Properties
Compound ID
E3L016588
Internal ID
BDB016588
Molecular formula
C19H26ClN5O
Molecular weight
375.904000
Exact mass
375.182588
XLogP
2.5762
TPSA
53.4000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 310.00000000 nM
1 activity record(s) imported
InChIKey
GHHAWASMXAKDGB-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)cc1
Aliases
BDBM371563 (preferred) US10239861, Example 43 (source_name) BDBM371563 (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:BDBM371563 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371563 Open - 10.7270/Q2X06991
PubChem CID121476432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(CN2CCCC(Nc3cnn(C)c(=O)c3Cl)C2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016588/BDB016588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016588/BDB016588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016588/BDB016588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016588/BDB016588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016588/BDB016588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371563 IC50 310 nM Moderate DOI: 10.7270/Q2X06991 1