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BDBM736429

E3L037100
Internal ID: BDB037100
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037100/BDB037100.sdf
Basic Properties
Compound ID
E3L037100
Internal ID
BDB037100
Molecular formula
C23H27N3O5S
Molecular weight
457.552000
Exact mass
457.167142
XLogP
3.3648
TPSA
99.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 500.00000000 nM
1 activity record(s) imported
InChIKey
BUOBAPKXNMNBCZ-UHFFFAOYSA-N
SMILES
COc1cc(Cn2cccn2)ccc1C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1OC
Aliases
BDBM736429 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((4-(tert-butyl)-2-methoxyphenyl)sulfonyl)-2-methoxybenzamide (source_name) BDBM736429 (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:BDBM736429 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736429 Open - 10.7270/Q2TQ664V
PubChem CID172322776 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)c1ccc(C(C)(C)C)cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037100/BDB037100.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037100/BDB037100.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037100/BDB037100.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037100/BDB037100.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037100/BDB037100.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736429 IC50 500 nM Moderate DOI: 10.7270/Q2TQ664V 1