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US10239861, Example 55

E3L016600
Internal ID: BDB016600
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016600/BDB016600.sdf
Basic Properties
Compound ID
E3L016600
Internal ID
BDB016600
Molecular formula
C19H20Cl2N6O2
Molecular weight
435.315000
Exact mass
434.102479
XLogP
3.2136
TPSA
89.0800
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 466.00000000 nM
1 activity record(s) imported
InChIKey
LWMPSASTDTVXPT-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)C2)c(Cl)c1=O
Aliases
BDBM371575 (preferred) US10239861, Example 55 (source_name) BDBM371575 (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:BDBM371575 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371575 Open - 10.7270/Q2X06991
PubChem CID134236235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCN(Cc3nc(-c4ccc(Cl)cc4)no3)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016600/BDB016600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016600/BDB016600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016600/BDB016600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016600/BDB016600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016600/BDB016600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371575 IC50 466 nM Moderate DOI: 10.7270/Q2X06991 1