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US11911372, Example 77

E3L032631
Internal ID: BDB032631
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032631/BDB032631.sdf
Basic Properties
Compound ID
E3L032631
Internal ID
BDB032631
Molecular formula
C24H22N2O3S
Molecular weight
418.518000
Exact mass
418.135114
XLogP
5.3500
TPSA
72.2000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2197.00000000 nM
2 activity record(s) imported
InChIKey
FQBCGWPOGUUNSD-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)Nc2cc(-c3cccc(Cc4ccccc4)c3)no2)cc1C
Aliases
BDBM653655 (preferred) US11911372, Example 77 (source_name) BDBM653655 (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:BDBM653655 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653655 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID162454493 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)Nc2cc(-c3cccc(Cc4ccccc4)c3)no2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032631/BDB032631.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032631/BDB032631.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032631/BDB032631.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032631/BDB032631.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032631/BDB032631.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653655 IC50 2197 nM Low DOI: 10.7270/Q2GH9P8D 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653655 IC50 2197 nM Low DOI: 10.7270/Q2C82DCF 1