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BDBM736565

E3L037233
Internal ID: BDB037233
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037233/BDB037233.sdf
Basic Properties
Compound ID
E3L037233
Internal ID
BDB037233
Molecular formula
C22H27N5O5S
Molecular weight
473.555000
Exact mass
473.173290
XLogP
2.3642
TPSA
139.4200
HBA / HBD
8 / 3
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 33.00000000 nM
1 activity record(s) imported
InChIKey
KWCKOWOPGPDMKQ-XIFFEERXSA-N
SMILES
COc1ccc(C(C)(C)CO)cc1[S@@](=N)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM736565 (preferred) BDBM736565 (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:BDBM736565 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736565 Open - 10.7270/Q2TQ664V
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(C)(C)CO)cc1[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/BDB037233/BDB037233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037233/BDB037233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037233/BDB037233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037233/BDB037233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037233/BDB037233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736565 IC50 33 nM High DOI: 10.7270/Q2TQ664V 1