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BDBM736471

E3L037141
Internal ID: BDB037141
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037141/BDB037141.sdf
Basic Properties
Compound ID
E3L037141
Internal ID
BDB037141
Molecular formula
C22H25N3O6S
Molecular weight
459.524000
Exact mass
459.146407
XLogP
2.2947
TPSA
119.7500
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
IYHNWOLULVZATC-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2cc(C(C)(C)O)ccc2OC)ccc1Cn1cccn1
Aliases
BDBM736471 (preferred) 4-((1H-pyrazol-1-yl)methyl)-N-((5-(2-hydroxypropan-2-yl)-2-methoxyphenyl)sulfonyl)-3-methoxybenzamide (source_name) BDBM736471 (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:BDBM736471 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736471 Open - 10.7270/Q2TQ664V
PubChem CID172323108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2cc(C(C)(C)O)ccc2OC)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037141/BDB037141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037141/BDB037141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037141/BDB037141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037141/BDB037141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037141/BDB037141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736471 IC50 3 nM Very high DOI: 10.7270/Q2TQ664V 1