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BDBM736582

E3L037250
Internal ID: BDB037250
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037250/BDB037250.sdf
Basic Properties
Compound ID
E3L037250
Internal ID
BDB037250
Molecular formula
C21H24N4O6S
Molecular weight
460.512000
Exact mass
460.141655
XLogP
2.7165
TPSA
124.7600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 226.00000000 nM
1 activity record(s) imported
InChIKey
RFRDARFFAIKYTF-YTTGMZPUSA-N
SMILES
COc1cc(OC)c([S@@](=N)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)c2)c(OC)c1
Aliases
BDBM736582 (preferred) BDBM736582 (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:BDBM736582 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736582 Open - 10.7270/Q2TQ664V
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c([S@@](=N)(=O)NC(=O)c2ccc(Cn3cccn3)c(OC)c2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037250/BDB037250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037250/BDB037250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037250/BDB037250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037250/BDB037250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037250/BDB037250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736582 IC50 226 nM Moderate DOI: 10.7270/Q2TQ664V 1