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WO2022081807, Example 100

E3L023211
Internal ID: BDB023211
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023211/BDB023211.sdf
Basic Properties
Compound ID
E3L023211
Internal ID
BDB023211
Molecular formula
C20H18ClFN2O5S
Molecular weight
452.891000
Exact mass
452.060899
XLogP
3.6074
TPSA
99.8500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 139.00000000 nM
1 activity record(s) imported
InChIKey
TXBJRNRDBGONGR-UHFFFAOYSA-N
SMILES
CC(O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1
Aliases
BDBM533993 (preferred) WO2022081807, Example 100 (source_name) BDBM533993 (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:BDBM533993 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM533993 Open - 10.7270/Q20868HP
PubChem CID166596563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cc3c(F)cc(N4CCC4)cc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023211/BDB023211.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023211/BDB023211.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023211/BDB023211.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023211/BDB023211.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023211/BDB023211.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM533993 IC50 139 nM Moderate DOI: 10.7270/Q20868HP 1