< Back to small molecule database

US12357603, Example 163

E3L039859
Internal ID: BDB039859
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039859/BDB039859.sdf
Basic Properties
Compound ID
E3L039859
Internal ID
BDB039859
Molecular formula
C19H19ClN2O5S
Molecular weight
422.890000
Exact mass
422.070320
XLogP
3.3242
TPSA
99.8500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 4350.00000000 nM
2 activity record(s) imported
InChIKey
OXXNPHVGICUGHC-UHFFFAOYSA-N
SMILES
CC(O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cc3ccc(N(C)C)cc3o2)c1
Aliases
BDBM757525 (preferred) US12357603, Example 163 (source_name) BDBM757525 (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:BDBM757525 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757525 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757525 Open - 10.7270/Q23N284Z
PubChem CID155244958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1ccc(Cl)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/BDB039859/BDB039859.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039859/BDB039859.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039859/BDB039859.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039859/BDB039859.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039859/BDB039859.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757525 IC50 4350 nM Low DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757525 IC50 4350 nM Low DOI: 10.7270/Q23N284Z 1