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BDBM757530

E3L039864
Internal ID: BDB039864
Activity data available Local docking-ready structure
Dock with Q92782 Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB039864/BDB039864.sdf
Basic Properties
Compound ID
E3L039864
Internal ID
BDB039864
Molecular formula
C31H36N6O10S
Molecular weight
684.728000
Exact mass
684.221362
XLogP
3.4955
TPSA
199.7500
HBA / HBD
15 / 4
Rotatable bonds
19
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 128.00000000 nM
2 activity record(s) imported
InChIKey
UTRHECSLOKWWEP-UHFFFAOYSA-N
SMILES
CN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3OCCOCCOCCOCCNc3ccc(NO)c4nonc34)oc2c1
Aliases
BDBM757530 (preferred) 6-(dimethylamino)-N-[2-[2-[2-[2-[2-[[4-(hydroxyamino)-2,1,3-benzoxadiazol-7-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]sulfonyl-1-benzofuran-2-carboxamide (source_name) BDBM757530 (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:BDBM757530 medium
; target=Histone acetyltransferase KAT6A
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM757530 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757530 Open - 10.7270/Q23N284Z
PubChem CID155244939 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)c3ccccc3OCCOCCOCCOCCNc3ccc(NO)c4nonc34)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039864/BDB039864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039864/BDB039864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039864/BDB039864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039864/BDB039864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039864/BDB039864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM757530 IC50 128 nM Moderate DOI: 10.7270/Q23N284Z 1
Histone acetyltransferase KAT6A
Q92782
E3 ligase component 		BindingDB:BDBM757530 IC50 128 nM Moderate DOI: 10.7270/Q23N284Z 1