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US12357603, Example 117

E3L039813
Internal ID: BDB039813
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039813/BDB039813.sdf
Basic Properties
Compound ID
E3L039813
Internal ID
BDB039813
Molecular formula
C24H29N3O7S
Molecular weight
503.577000
Exact mass
503.172621
XLogP
3.5210
TPSA
127.1800
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 294.00000000 nM
2 activity record(s) imported
InChIKey
QSNNDHRIRQIHEQ-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OCCNC(=O)OC(C)(C)C)oc2c1
Aliases
BDBM757479 (preferred) US12357603, Example 117 (source_name) BDBM757479 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92782 DPF1;BAF45B;NEUD4
Zinc finger protein neuro-d4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757479 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757479 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757479 Open - 10.7270/Q23N284Z
PubChem CID155714215 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OCCNC(=O)OC(C)(C)C)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039813/BDB039813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039813/BDB039813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039813/BDB039813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039813/BDB039813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039813/BDB039813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757479 IC50 294 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757479 IC50 294 nM Moderate DOI: 10.7270/Q23N284Z 1