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US12357603, Example 70

E3L039766
Internal ID: BDB039766
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039766/BDB039766.sdf
Basic Properties
Compound ID
E3L039766
Internal ID
BDB039766
Molecular formula
C21H19N3O5S
Molecular weight
425.466000
Exact mass
425.104542
XLogP
3.1743
TPSA
101.7400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 122.00000000 nM
2 activity record(s) imported
InChIKey
OVLUNOHEUZYNCR-UHFFFAOYSA-N
SMILES
COc1ccc2cccnc2c1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1
Aliases
BDBM757432 (preferred) US12357603, Example 70 (source_name) BDBM757432 (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:BDBM757432 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757432 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757432 Open - 10.7270/Q23N284Z
PubChem CID155233966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cccnc2c1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039766/BDB039766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039766/BDB039766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039766/BDB039766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039766/BDB039766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039766/BDB039766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757432 IC50 122 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757432 IC50 122 nM Moderate DOI: 10.7270/Q23N284Z 1