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US11414384, Example 17 Isomer 2

E3L026827
Internal ID: BDB026827
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026827/BDB026827.sdf
Basic Properties
Compound ID
E3L026827
Internal ID
BDB026827
Molecular formula
C25H25N3O3S
Molecular weight
447.560000
Exact mass
447.161663
XLogP
3.5820
TPSA
94.1900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 1850.00000000 nM
1 activity record(s) imported
InChIKey
MLTFHHCWTFXVFN-DEOSSOPVSA-N
SMILES
Cn1cc(C(=O)[C@@H](NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c2ccccc21
Aliases
BDBM563743 (preferred) US11414384, Example 17 Isomer 2 (source_name) BDBM563743 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM563743 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563743 Open - 10.7270/Q22F7RPF
PubChem CID139422925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(=O)[C@@H](NCCc2ccc(S(N)(=O)=O)cc2)c2ccccc2)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026827/BDB026827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026827/BDB026827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026827/BDB026827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026827/BDB026827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026827/BDB026827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563743 IC50 1850 nM Low DOI: 10.7270/Q22F7RPF 1