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US12357603, Example 162

E3L039858
Internal ID: BDB039858
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039858/BDB039858.sdf
Basic Properties
Compound ID
E3L039858
Internal ID
BDB039858
Molecular formula
C23H28N2O4S
Molecular weight
428.554000
Exact mass
428.176978
XLogP
4.8643
TPSA
79.6200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 366.00000000 nM
2 activity record(s) imported
InChIKey
RKMWSHUULKTPRN-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(C(C)C)c(S(=O)(=O)NC(=O)c2cc3ccc(N(C)C)cc3o2)c1
Aliases
BDBM757524 (preferred) US12357603, Example 162 (source_name) BDBM757524 (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:BDBM757524 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757524 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757524 Open - 10.7270/Q23N284Z
PubChem CID155714231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(C(C)C)c(S(=O)(=O)NC(=O)c2cc3ccc(N(C)C)cc3o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039858/BDB039858.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039858/BDB039858.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039858/BDB039858.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039858/BDB039858.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039858/BDB039858.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757524 IC50 366 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757524 IC50 366 nM Moderate DOI: 10.7270/Q23N284Z 1