< Back to small molecule database

BDBM471912

E3L019812
Internal ID: BDB019812
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB019812/BDB019812.sdf
Basic Properties
Compound ID
E3L019812
Internal ID
BDB019812
Molecular formula
C19H17ClN2O2S
Molecular weight
372.877000
Exact mass
372.069926
XLogP
3.9901
TPSA
58.2000
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 90950.00000000 nM
1 activity record(s) imported
InChIKey
XMVJBYWGWKJERJ-UHFFFAOYSA-N
SMILES
O=S(=O)(NNCc1cccc(-c2cccc(Cl)c2)c1)c1ccccc1
Aliases
BDBM471912 (preferred) N'-[[3-(3-chlorophenyl)phenyl]methyl]benzenesulfonohydrazide (source_name) BDBM471912 (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:BDBM471912 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM471912 Open - 10.7270/Q25M68S8
PubChem CID135298612 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NNCc1cccc(-c2cccc(Cl)c2)c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019812/BDB019812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019812/BDB019812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019812/BDB019812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019812/BDB019812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019812/BDB019812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM471912 IC50 90950 nM Low DOI: 10.7270/Q25M68S8 1