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BDBM736505

E3L037173
Internal ID: BDB037173
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037173/BDB037173.sdf
Basic Properties
Compound ID
E3L037173
Internal ID
BDB037173
Molecular formula
C22H24N4O5S
Molecular weight
456.524000
Exact mass
456.146741
XLogP
2.3411
TPSA
112.4100
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
GIRGVHDVYNLKIO-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)CCCC2
Aliases
BDBM736505 (preferred) 5-((1H-pyrazol-1-yl)methyl)-6-methoxy-N-((2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl)picolinamide (source_name) BDBM736505 (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:BDBM736505 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736505 Open - 10.7270/Q2TQ664V
PubChem CID172322929 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1S(=O)(=O)NC(=O)c1ccc(Cn3cccn3)c(OC)n1)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037173/BDB037173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037173/BDB037173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037173/BDB037173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037173/BDB037173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037173/BDB037173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736505 IC50 11 nM High DOI: 10.7270/Q2TQ664V 1