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BDBM606498

E3L029887
Internal ID: BDB029887
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029887/BDB029887.sdf
Basic Properties
Compound ID
E3L029887
Internal ID
BDB029887
Molecular formula
C20H28N4O3S
Molecular weight
404.536000
Exact mass
404.188212
XLogP
2.8484
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LYMWCHOXQKKVBK-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cn(C)cn2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c1C
Aliases
BDBM606498 (preferred) N'-(cyclohexylmethylsulfonyl)-2,3-dimethyl-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606498 (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:BDBM606498 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606498 Open - 10.7270/Q28G8QTD
PubChem CID168474258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cn(C)cn2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029887/BDB029887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029887/BDB029887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029887/BDB029887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029887/BDB029887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029887/BDB029887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606498 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1