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US12357603, Example 205

E3L039900
Internal ID: BDB039900
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039900/BDB039900.sdf
Basic Properties
Compound ID
E3L039900
Internal ID
BDB039900
Molecular formula
C23H23N3O5S
Molecular weight
453.520000
Exact mass
453.135842
XLogP
3.4907
TPSA
101.7400
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 485.00000000 nM
2 activity record(s) imported
InChIKey
YIHXWXRVRCNQKJ-UHFFFAOYSA-N
SMILES
COCCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3cccc4ccc(C)nc34)oc2c1
Aliases
BDBM757566 (preferred) US12357603, Example 205 (source_name) BDBM757566 (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:BDBM757566 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757566 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757566 Open - 10.7270/Q23N284Z
PubChem CID155234352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3cccc4ccc(C)nc34)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039900/BDB039900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039900/BDB039900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039900/BDB039900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039900/BDB039900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039900/BDB039900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757566 IC50 485 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757566 IC50 485 nM Moderate DOI: 10.7270/Q23N284Z 1