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BDBM606500

E3L029889
Internal ID: BDB029889
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029889/BDB029889.sdf
Basic Properties
Compound ID
E3L029889
Internal ID
BDB029889
Molecular formula
C20H27ClN4O3S
Molecular weight
438.981000
Exact mass
438.149239
XLogP
3.5018
TPSA
93.0900
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WXYCBWPWEFGMCX-UHFFFAOYSA-N
SMILES
Cc1cc(-c2cn(C)c(Cl)n2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c1C
Aliases
BDBM606500 (preferred) 5-(2-chloro-1-methylimidazol-4-yl)-N'-(cyclohexylmethylsulfonyl)-2,3-dimethylbenzohydrazide (source_name) BDBM606500 (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:BDBM606500 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606500 Open - 10.7270/Q28G8QTD
PubChem CID168474260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(-c2cn(C)c(Cl)n2)cc(C(=O)NNS(=O)(=O)CC2CCCCC2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029889/BDB029889.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029889/BDB029889.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029889/BDB029889.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029889/BDB029889.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029889/BDB029889.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606500 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1