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US11911372, Example 101

E3L032653
Internal ID: BDB032653
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032653/BDB032653.sdf
Basic Properties
Compound ID
E3L032653
Internal ID
BDB032653
Molecular formula
C20H19N5O4S2
Molecular weight
457.537000
Exact mass
457.087846
XLogP
3.2679
TPSA
108.2300
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 125000.00000000 nM
2 activity record(s) imported
InChIKey
AJCNXGOFRWEMKV-UHFFFAOYSA-N
SMILES
COc1cccc(OC)c1S(=O)(=O)Nc1nnc(-c2ccccc2Cn2cccn2)s1
Aliases
BDBM653678 (preferred) US11911372, Example 101 (source_name) BDBM653678 (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:BDBM653678 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653678 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID153380993 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OC)c1S(=O)(=O)Nc1nnc(-c2ccccc2Cn2cccn2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032653/BDB032653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032653/BDB032653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032653/BDB032653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032653/BDB032653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032653/BDB032653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653678 IC50 >125000 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653678 IC50 >125000 nM Low DOI: 10.7270/Q2GH9P8D 1