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BDBM736587

E3L037255
Internal ID: BDB037255
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037255/BDB037255.sdf
Basic Properties
Compound ID
E3L037255
Internal ID
BDB037255
Molecular formula
C20H21ClN4O5S
Molecular weight
464.931000
Exact mass
464.092118
XLogP
3.3613
TPSA
115.5300
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
IDJIPNSTYCNBAL-WJOKGBTCSA-N
SMILES
COc1cc(C(=O)N[S@@](=N)(=O)c2c(OC)ccc(Cl)c2OC)ccc1Cn1cccn1
Aliases
BDBM736587 (preferred) BDBM736587 (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:BDBM736587 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736587 Open - 10.7270/Q2TQ664V
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)N[S@@](=N)(=O)c2c(OC)ccc(Cl)c2OC)ccc1Cn1cccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037255/BDB037255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037255/BDB037255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037255/BDB037255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037255/BDB037255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037255/BDB037255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736587 IC50 21 nM High DOI: 10.7270/Q2TQ664V 1