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US12357603, Example 181

E3L039876
Internal ID: BDB039876
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039876/BDB039876.sdf
Basic Properties
Compound ID
E3L039876
Internal ID
BDB039876
Molecular formula
C23H25F3N2O5S
Molecular weight
498.523000
Exact mass
498.143628
XLogP
4.8561
TPSA
88.8500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
VBHUEDVIJMFTLF-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3cc(C(C)(C)C)ccc3OCC(F)(F)F)oc2c1
Aliases
BDBM757542 (preferred) US12357603, Example 181 (source_name) BDBM757542 (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:BDBM757542 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757542 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757542 Open - 10.7270/Q23N284Z
PubChem CID155234035 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)c3cc(C(C)(C)C)ccc3OCC(F)(F)F)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039876/BDB039876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039876/BDB039876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039876/BDB039876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039876/BDB039876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039876/BDB039876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757542 IC50 12 nM High DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757542 IC50 12 nM High DOI: 10.7270/Q23N284Z 1