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WO2022081807, Example 90

E3L023201
Internal ID: BDB023201
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023201/BDB023201.sdf
Basic Properties
Compound ID
E3L023201
Internal ID
BDB023201
Molecular formula
C22H19FN4O6S
Molecular weight
486.481000
Exact mass
486.100934
XLogP
2.7251
TPSA
123.2200
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
TXVWKBCCDIRKPH-UHFFFAOYSA-N
SMILES
CCOC(=O)c1cn2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)c2n1
Aliases
BDBM533983 (preferred) WO2022081807, Example 90 (source_name) BDBM533983 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM533983 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533983 Open - 10.7270/Q20868HP
PubChem CID166595869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1cn2cccc(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023201/BDB023201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023201/BDB023201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023201/BDB023201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023201/BDB023201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023201/BDB023201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533983 IC50 300 nM Moderate DOI: 10.7270/Q20868HP 1