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BDBM736544

E3L037212
Internal ID: BDB037212
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037212/BDB037212.sdf
Basic Properties
Compound ID
E3L037212
Internal ID
BDB037212
Molecular formula
C26H23N5O6S
Molecular weight
533.566000
Exact mass
533.136904
XLogP
2.2657
TPSA
134.5300
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
GPLMACFGENFOGB-UHFFFAOYSA-N
SMILES
COc1cc(C#Cc2cccnc2)cc(OC)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM736544 (preferred) 5-((1H-pyrazol-1-yl)methyl)-N-((2,6-dimethoxy-4-(pyridin-3-ylethynyl)phenyl)sulfonyl)-6-methoxypicolinamide (source_name) BDBM736544 (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:BDBM736544 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736544 Open - 10.7270/Q2TQ664V
PubChem CID172323090 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#Cc2cccnc2)cc(OC)c1S(=O)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037212/BDB037212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037212/BDB037212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037212/BDB037212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037212/BDB037212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037212/BDB037212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736544 IC50 12 nM High DOI: 10.7270/Q2TQ664V 1