< Back to small molecule database

WO2022081842, Example 11

E3L023351
Internal ID: BDB023351
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023351/BDB023351.sdf
Basic Properties
Compound ID
E3L023351
Internal ID
BDB023351
Molecular formula
C23H18ClNO4S
Molecular weight
439.920000
Exact mass
439.064507
XLogP
5.4887
TPSA
76.3800
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 64.00000000 nM
1 activity record(s) imported
InChIKey
RPNBGMRKQRNGOA-UHFFFAOYSA-N
SMILES
Cc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3cccc(Cl)c3)oc2c1
Aliases
BDBM534135 (preferred) WO2022081842, Example 11 (source_name) BDBM534135 (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:BDBM534135 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534135 Open - 10.7270/Q2VM4GFQ
PubChem CID166595711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3cccc(Cl)c3)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023351/BDB023351.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023351/BDB023351.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023351/BDB023351.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023351/BDB023351.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023351/BDB023351.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534135 IC50 64 nM High DOI: 10.7270/Q2VM4GFQ 1