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US20250122182, Syn. Ex. 101

E3L036433
Internal ID: BDB036433
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB036433/BDB036433.sdf
Basic Properties
Compound ID
E3L036433
Internal ID
BDB036433
Molecular formula
C40H42N6O9S
Molecular weight
782.876000
Exact mass
782.273398
XLogP
6.0286
TPSA
185.1400
HBA / HBD
11 / 3
Rotatable bonds
15
Heavy atoms / rings
56 / 7
Activity summary
IC50 unknown 4.00000000 nM
1 activity record(s) imported
InChIKey
DWCUGXMQXKHDSW-UHFFFAOYSA-N
SMILES
CCc1ccc(OCCNC(=O)OCC2c3ccccc3C3C=CC=CC32)c(S(=O)(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC)cn4)cc(OC)c23)c1
Aliases
BDBM730780 (preferred) US20250122182, Syn. Ex. 101 (source_name) BDBM730780 (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:BDBM730780 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730780 Open - 10.7270/Q2ZS323J
PubChem CID176511319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(OCCNC(=O)OCC2c3ccccc3C3C=CC=CC32)c(S(=O)(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC)cn4)cc(OC)c23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036433/BDB036433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036433/BDB036433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036433/BDB036433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036433/BDB036433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036433/BDB036433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM730780 IC50 4 nM Very high DOI: 10.7270/Q2ZS323J 1