< Back to small molecule database

US10239861, Example 47

E3L016592
Internal ID: BDB016592
Activity data available Local docking-ready structure
Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB016592/BDB016592.sdf
Basic Properties
Compound ID
E3L016592
Internal ID
BDB016592
Molecular formula
C21H28ClN5O2
Molecular weight
417.941000
Exact mass
417.193153
XLogP
2.3468
TPSA
62.6300
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 921.00000000 nM
1 activity record(s) imported
InChIKey
ORBLSXVINGCFRN-UHFFFAOYSA-N
SMILES
Cn1ncc(NC2CCCN(Cc3ccccc3N3CCOCC3)C2)c(Cl)c1=O
Aliases
BDBM371567 (preferred) US10239861, Example 47 (source_name) BDBM371567 (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:BDBM371567 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM371567 Open - 10.7270/Q2X06991
PubChem CID121476441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ncc(NC2CCCN(Cc3ccccc3N3CCOCC3)C2)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016592/BDB016592.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016592/BDB016592.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016592/BDB016592.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016592/BDB016592.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016592/BDB016592.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM371567 IC50 921 nM Moderate DOI: 10.7270/Q2X06991 1