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US20250122182, Syn. Ex. 102

E3L036434
Internal ID: BDB036434
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036434/BDB036434.sdf
Basic Properties
Compound ID
E3L036434
Internal ID
BDB036434
Molecular formula
C41H41FN6O8S
Molecular weight
796.878000
Exact mass
796.269061
XLogP
6.2720
TPSA
175.9100
HBA / HBD
10 / 3
Rotatable bonds
16
Heavy atoms / rings
57 / 7
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
DBODAIPANYCWTF-UHFFFAOYSA-N
SMILES
C=C(F)C(=O)NCc1cnn(Cc2cc(OC)c3c(NS(=O)(=O)c4cc(CC)ccc4OCCNC(=O)OCC4c5ccccc5C5C=CC=CC54)noc3c2)c1
Aliases
BDBM730781 (preferred) US20250122182, Syn. Ex. 102 (source_name) BDBM730781 (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:BDBM730781 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730781 Open - 10.7270/Q2ZS323J
PubChem CID176511320 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)c4cc(CC)ccc4OCCNC(=O)OCC4c5ccccc5C5C=CC=CC54)noc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036434/BDB036434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036434/BDB036434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036434/BDB036434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036434/BDB036434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036434/BDB036434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730781 IC50 2 nM Very high DOI: 10.7270/Q2ZS323J 1