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WO2022081842, Example 7

E3L023347
Internal ID: BDB023347
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023347/BDB023347.sdf
Basic Properties
Compound ID
E3L023347
Internal ID
BDB023347
Molecular formula
C24H21NO4S
Molecular weight
419.502000
Exact mass
419.119129
XLogP
5.1438
TPSA
76.3800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
JFFDRYBVVLPPHL-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)NC(=O)c2cc3c(C)cc(C)cc3o2)c(-c2ccccc2)c1
Aliases
BDBM534131 (preferred) WO2022081842, Example 7 (source_name) BDBM534131 (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:BDBM534131 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534131 Open - 10.7270/Q2VM4GFQ
PubChem CID166595673 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)NC(=O)c2cc3c(C)cc(C)cc3o2)c(-c2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023347/BDB023347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023347/BDB023347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023347/BDB023347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023347/BDB023347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023347/BDB023347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534131 IC50 87 nM High DOI: 10.7270/Q2VM4GFQ 1