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BDBM736522

E3L037190
Internal ID: BDB037190
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037190/BDB037190.sdf
Basic Properties
Compound ID
E3L037190
Internal ID
BDB037190
Molecular formula
C20H20N4O4S
Molecular weight
412.471000
Exact mass
412.120526
XLogP
1.9424
TPSA
103.1800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 42.00000000 nM
1 activity record(s) imported
InChIKey
XPSVKGNZPYJDGU-UHFFFAOYSA-N
SMILES
COc1nc(C(=O)NS(=O)(=O)c2ccc3c(c2)CCC3)ccc1Cn1cccn1
Aliases
BDBM736522 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((2,3-dihydro-1H-inden-5-yl)sulfonyl)-6-methoxypicolinamide (source_name) BDBM736522 (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:BDBM736522 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736522 Open - 10.7270/Q2TQ664V
PubChem CID176312636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1nc(C(=O)NS(=O)(=O)c2ccc3c(c2)CCC3)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037190/BDB037190.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037190/BDB037190.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037190/BDB037190.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037190/BDB037190.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037190/BDB037190.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736522 IC50 42 nM High DOI: 10.7270/Q2TQ664V 1