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US20250145637, Example 5

E3L037276
Internal ID: BDB037276
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037276/BDB037276.sdf
Basic Properties
Compound ID
E3L037276
Internal ID
BDB037276
Molecular formula
C20H16F2N4O7S
Molecular weight
494.432000
Exact mass
494.070776
XLogP
3.2121
TPSA
126.9400
HBA / HBD
9 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
OSDMBSFTOFZNOB-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OC(F)(F)O3
Aliases
BDBM739492 (preferred) US20250145637, Example 5 (source_name) BDBM739492 (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:BDBM739492 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM739492 Open - 10.7270/Q23201D1
PubChem CID169640299 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(Cn3cccn3)c3c(c12)OC(F)(F)O3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037276/BDB037276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037276/BDB037276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037276/BDB037276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037276/BDB037276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037276/BDB037276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM739492 IC50 1 nM Very high DOI: 10.7270/Q23201D1 1