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WO2022081807, Example 192

E3L023301
Internal ID: BDB023301
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023301/BDB023301.sdf
Basic Properties
Compound ID
E3L023301
Internal ID
BDB023301
Molecular formula
C24H20FN3O6S
Molecular weight
497.504000
Exact mass
497.105685
XLogP
4.2322
TPSA
117.9500
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
GIBOVAWNAMEPSV-UHFFFAOYSA-N
SMILES
COC(=O)Nc1cccc2c(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)cccc12
Aliases
BDBM534085 (preferred) WO2022081807, Example 192 (source_name) BDBM534085 (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:BDBM534085 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534085 Open - 10.7270/Q20868HP
PubChem CID166595568 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)Nc1cccc2c(S(=O)(=O)NC(=O)c3cc4c(F)cc(N5CCC5)cc4o3)cccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023301/BDB023301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023301/BDB023301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023301/BDB023301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023301/BDB023301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023301/BDB023301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534085 IC50 2000 nM Low DOI: 10.7270/Q20868HP 1