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US11414384, Example 175 Isomer 1

E3L027141
Internal ID: BDB027141
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027141/BDB027141.sdf
Basic Properties
Compound ID
E3L027141
Internal ID
BDB027141
Molecular formula
C30H30N4O4S
Molecular weight
542.661000
Exact mass
542.198776
XLogP
3.9604
TPSA
131.9200
HBA / HBD
6 / 3
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 917.00000000 nM
1 activity record(s) imported
InChIKey
KBMKSBWYOFXIAK-NDEPHWFRSA-N
SMILES
CS(=O)(=O)CCCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
Aliases
BDBM564735 (preferred) US11414384, Example 175 Isomer 1 (source_name) BDBM564735 (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:BDBM564735 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564735 Open - 10.7270/Q22F7RPF
PubChem CID139422745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)CCCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027141/BDB027141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027141/BDB027141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027141/BDB027141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027141/BDB027141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027141/BDB027141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564735 IC50 917 nM Moderate DOI: 10.7270/Q22F7RPF 1