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US20240277683, Example 125

E3L034507
Internal ID: BDB034507
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB034507/BDB034507.sdf
Basic Properties
Compound ID
E3L034507
Internal ID
BDB034507
Molecular formula
C20H23N3O5S
Molecular weight
417.487000
Exact mass
417.135842
XLogP
3.4657
TPSA
102.5400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 54138.00000000 nM
1 activity record(s) imported
InChIKey
GUWLMGWCCYOVNA-UHFFFAOYSA-N
SMILES
CCc1cccc(OC)c1S(=O)(=O)Nc1cc(-c2ccc(OC)c(OC)c2)[nH]n1
Aliases
BDBM691504 (preferred) US20240277683, Example 125 (source_name) BDBM691504 (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:BDBM691504 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM691504 Open - 10.7270/Q2GH9P8D
PubChem CID172429565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(OC)c1S(=O)(=O)Nc1cc(-c2ccc(OC)c(OC)c2)[nH]n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034507/BDB034507.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034507/BDB034507.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034507/BDB034507.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034507/BDB034507.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034507/BDB034507.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM691504 IC50 54138 nM Low DOI: 10.7270/Q2GH9P8D 1