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US11414384, Example 16 Isomer 2

E3L026825
Internal ID: BDB026825
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026825/BDB026825.sdf
Basic Properties
Compound ID
E3L026825
Internal ID
BDB026825
Molecular formula
C25H25N3O3S
Molecular weight
447.560000
Exact mass
447.161663
XLogP
3.8800
TPSA
105.0500
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 6980.00000000 nM
1 activity record(s) imported
InChIKey
OBNMZCGWCLDERP-DEOSSOPVSA-N
SMILES
Cc1[nH]c2ccccc2c1C(=O)[C@@H](NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1
Aliases
BDBM563739 (preferred) US11414384, Example 16 Isomer 2 (source_name) BDBM563739 (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:BDBM563739 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563739 Open - 10.7270/Q22F7RPF
PubChem CID139422962 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]c2ccccc2c1C(=O)[C@@H](NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026825/BDB026825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026825/BDB026825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026825/BDB026825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026825/BDB026825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026825/BDB026825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563739 IC50 6980 nM Low DOI: 10.7270/Q22F7RPF 1