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US20250122182, Syn. Ex. 14

E3L036443
Internal ID: BDB036443
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036443/BDB036443.sdf
Basic Properties
Compound ID
E3L036443
Internal ID
BDB036443
Molecular formula
C25H28FN5O6S
Molecular weight
545.593000
Exact mass
545.174433
XLogP
3.7664
TPSA
137.5800
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
KPBCZMQNOKGTAC-UHFFFAOYSA-N
SMILES
C=C(F)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)C4=C(OC)C=CC(CC)C4)noc3c2)c1
Aliases
BDBM730790 (preferred) US20250122182, Syn. Ex. 14 (source_name) BDBM730790 (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:BDBM730790 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730790 Open - 10.7270/Q2ZS323J
PubChem CID176511323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(F)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)C4=C(OC)C=CC(CC)C4)noc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036443/BDB036443.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036443/BDB036443.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036443/BDB036443.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036443/BDB036443.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036443/BDB036443.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730790 IC50 2 nM Very high DOI: 10.7270/Q2ZS323J 1