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BDBM736425

E3L037096
Internal ID: BDB037096
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037096/BDB037096.sdf
Basic Properties
Compound ID
E3L037096
Internal ID
BDB037096
Molecular formula
C22H23N3O5S
Molecular weight
441.509000
Exact mass
441.135842
XLogP
2.5560
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 178.00000000 nM
1 activity record(s) imported
InChIKey
IBIYZSOIVWVATA-UHFFFAOYSA-N
SMILES
COc1cc(Cn2cccn2)ccc1C(=O)NS(=O)(=O)c1cc2c(cc1OC)CCC2
Aliases
BDBM736425 (preferred) 4-((1H-pyrazol-1-yl)methyl)-2-methoxy-N-((6-methoxy-2,3-dihydro-1H-inden-5-yl)sulfonyl)benzamide (source_name) BDBM736425 (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:BDBM736425 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736425 Open - 10.7270/Q2TQ664V
PubChem CID172322794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cn2cccn2)ccc1C(=O)NS(=O)(=O)c1cc2c(cc1OC)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037096/BDB037096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037096/BDB037096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037096/BDB037096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037096/BDB037096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037096/BDB037096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736425 IC50 178 nM Moderate DOI: 10.7270/Q2TQ664V 1