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US11911372, Example 128

E3L032680
Internal ID: BDB032680
Activity data available Local docking-ready structure
Dock with Q92794
Structure
/e3_file/ligand_db/generated/BDB032680/BDB032680.sdf
Basic Properties
Compound ID
E3L032680
Internal ID
BDB032680
Molecular formula
C19H26N4O5S2
Molecular weight
454.574000
Exact mass
454.134462
XLogP
3.3549
TPSA
110.7200
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 23015.00000000 nM
2 activity record(s) imported
InChIKey
CKLCOCURXVKWAQ-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nnc(NS(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)s1
Aliases
BDBM653705 (preferred) US11911372, Example 128 (source_name) BDBM653705 (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:BDBM653705 medium
; target=Histone acetyltransferase KAT6A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653705 Open - 10.7270/Q2C82DCF; 10.7270/Q2GH9P8D
PubChem CID149917129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nnc(NS(=O)(=O)C2CCN(C(=O)OC(C)(C)C)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032680/BDB032680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032680/BDB032680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032680/BDB032680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032680/BDB032680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032680/BDB032680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653705 IC50 23015 nM Low DOI: 10.7270/Q2C82DCF 1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM653705 IC50 23015 nM Low DOI: 10.7270/Q2GH9P8D 1