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BDBM606497

E3L029886
Internal ID: BDB029886
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB029886/BDB029886.sdf
Basic Properties
Compound ID
E3L029886
Internal ID
BDB029886
Molecular formula
C18H22Cl2N4O3S
Molecular weight
445.372000
Exact mass
444.078967
XLogP
3.5384
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
GTBXYOMZVFTDHU-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2cc(Cl)c(Cl)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)c1
Aliases
BDBM606497 (preferred) 2,3-dichloro-N'-(cyclohexylmethylsulfonyl)-5-(1-methylimidazol-4-yl)benzohydrazide (source_name) BDBM606497 (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:BDBM606497 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM606497 Open - 10.7270/Q28G8QTD
PubChem CID168474257 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2cc(Cl)c(Cl)c(C(=O)NNS(=O)(=O)CC3CCCCC3)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029886/BDB029886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029886/BDB029886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029886/BDB029886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029886/BDB029886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029886/BDB029886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM606497 IC50 >100000 nM Low DOI: 10.7270/Q28G8QTD 1