< Back to small molecule database

BDBM736483

E3L037152
Internal ID: BDB037152
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037152/BDB037152.sdf
Basic Properties
Compound ID
E3L037152
Internal ID
BDB037152
Molecular formula
C19H18ClN3O5S
Molecular weight
435.889000
Exact mass
435.065569
XLogP
2.7207
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 135.00000000 nM
1 activity record(s) imported
InChIKey
HMPHXUDZPQSRED-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)c2)cc1Cl
Aliases
BDBM736483 (preferred) N-(3-chloro-4-methoxyphenyl)sulfonyl-3-methoxy-4-(pyrazol-1-ylmethyl)benzamide (source_name) BDBM736483 (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:BDBM736483 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736483 Open - 10.7270/Q2TQ664V
PubChem CID172322873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)c2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037152/BDB037152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037152/BDB037152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037152/BDB037152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037152/BDB037152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037152/BDB037152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736483 IC50 135 nM Moderate DOI: 10.7270/Q2TQ664V 1