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BDBM736579

E3L037247
Internal ID: BDB037247
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037247/BDB037247.sdf
Basic Properties
Compound ID
E3L037247
Internal ID
BDB037247
Molecular formula
C22H25N5O5S
Molecular weight
471.539000
Exact mass
471.157640
XLogP
3.0256
TPSA
128.4200
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 511.00000000 nM
1 activity record(s) imported
InChIKey
YQJDUEYMSBOHIV-XIFFEERXSA-N
SMILES
COc1cccc(OC2CCC2)c1[S@@](=N)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM736579 (preferred) BDBM736579 (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:BDBM736579 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736579 Open - 10.7270/Q2TQ664V
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC2CCC2)c1[S@@](=N)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037247/BDB037247.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037247/BDB037247.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037247/BDB037247.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037247/BDB037247.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037247/BDB037247.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736579 IC50 511 nM Moderate DOI: 10.7270/Q2TQ664V 1