< Back to small molecule database

WO2022081842, Example 44

E3L023384
Internal ID: BDB023384
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB023384/BDB023384.sdf
Basic Properties
Compound ID
E3L023384
Internal ID
BDB023384
Molecular formula
C26H24N2O4S
Molecular weight
460.555000
Exact mass
460.145678
XLogP
5.1619
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
HHFOTONTMQXGRE-UHFFFAOYSA-N
SMILES
CN(C)c1cc(C2CC2)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
Aliases
BDBM534171 (preferred) WO2022081842, Example 44 (source_name) BDBM534171 (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:BDBM534171 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534171 Open - 10.7270/Q2VM4GFQ
PubChem CID166595576 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(C2CC2)cc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023384/BDB023384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023384/BDB023384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023384/BDB023384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023384/BDB023384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023384/BDB023384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM534171 IC50 52 nM High DOI: 10.7270/Q2VM4GFQ 1