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BDBM736597

E3L037264
Internal ID: BDB037264
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB037264/BDB037264.sdf
Basic Properties
Compound ID
E3L037264
Internal ID
BDB037264
Molecular formula
C20H23N5O5S
Molecular weight
445.501000
Exact mass
445.141990
XLogP
2.4113
TPSA
128.4200
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
RWEWWOPZSMWQTE-HKBQPEDESA-N
SMILES
COc1cc(C)cc(OC)c1[S@@](=N)(=O)NC(=O)c1ccc(Cn2cccn2)c(OC)n1
Aliases
BDBM736597 (preferred) BDBM736597 (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:BDBM736597 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM736597 Open - 10.7270/Q2TQ664V
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)cc(OC)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/BDB037264/BDB037264.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037264/BDB037264.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037264/BDB037264.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037264/BDB037264.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037264/BDB037264.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM736597 IC50 280 nM Moderate DOI: 10.7270/Q2TQ664V 1