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US12357603, Example 222

E3L039917
Internal ID: BDB039917
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039917/BDB039917.sdf
Basic Properties
Compound ID
E3L039917
Internal ID
BDB039917
Molecular formula
C24H25F3N2O6S
Molecular weight
526.533000
Exact mass
526.138542
XLogP
4.8784
TPSA
98.0800
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 31.00000000 nM
2 activity record(s) imported
InChIKey
ISPMGKXBTXJWIZ-CQSZACIVSA-N
SMILES
C[C@@H](Oc1cccc(OC2CCC2)c1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1)C(F)(F)F
Aliases
BDBM757583 (preferred) US12357603, Example 222 (source_name) BDBM757583 (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:BDBM757583 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757583 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757583 Open - 10.7270/Q23N284Z
PubChem CID155234316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Oc1cccc(OC2CCC2)c1S(=O)(=O)NC(=O)c1cc2ccc(N(C)C)cc2o1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039917/BDB039917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039917/BDB039917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039917/BDB039917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039917/BDB039917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039917/BDB039917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757583 IC50 31 nM High DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757583 IC50 31 nM High DOI: 10.7270/Q23N284Z 1