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US11414384, Example 119 Isomer 2

E3L027035
Internal ID: BDB027035
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027035/BDB027035.sdf
Basic Properties
Compound ID
E3L027035
Internal ID
BDB027035
Molecular formula
C27H25N5O3S
Molecular weight
499.596000
Exact mass
499.167811
XLogP
3.7573
TPSA
122.8700
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 580.00000000 nM
1 activity record(s) imported
InChIKey
CBWJIEGYDOUBBC-AREMUKBSSA-N
SMILES
NS(=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1
Aliases
BDBM564395 (preferred) US11414384, Example 119 Isomer 2 (source_name) BDBM564395 (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:BDBM564395 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564395 Open - 10.7270/Q22F7RPF
PubChem CID156114897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NS(=O)(=O)c1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027035/BDB027035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027035/BDB027035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027035/BDB027035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027035/BDB027035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027035/BDB027035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564395 IC50 580 nM Moderate DOI: 10.7270/Q22F7RPF 1