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BDBM606490

E3L029879
Internal ID: BDB029879
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029879/BDB029879.sdf
Basic Properties
Compound ID
E3L029879
Internal ID
BDB029879
Molecular formula
C23H32FN5O6S
Molecular weight
525.603000
Exact mass
525.205733
XLogP
1.0932
TPSA
131.8600
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
DRQMRRMVHZPERP-UHFFFAOYSA-N
SMILES
COCCn1cnc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCN(C(=O)COC)C3)c2)c1
Aliases
BDBM606490 (preferred) 2-fluoro-N'-[[1-(2-methoxyacetyl)piperidin-3-yl]methylsulfonyl]-5-[1-(2-methoxyethyl)imidazol-4-yl]-3-methylbenzohydrazide (source_name) BDBM606490 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM606490 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606490 Open - 10.7270/Q28G8QTD
PubChem CID168474250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCn1cnc(-c2cc(C)c(F)c(C(=O)NNS(=O)(=O)CC3CCCN(C(=O)COC)C3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029879/BDB029879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029879/BDB029879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029879/BDB029879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029879/BDB029879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029879/BDB029879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606490 IC50 75000 nM Low DOI: 10.7270/Q28G8QTD 1