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US11274090, Example 141 Isomer 1

E3L024422
Internal ID: BDB024422
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024422/BDB024422.sdf
Basic Properties
Compound ID
E3L024422
Internal ID
BDB024422
Molecular formula
C25H26N6O
Molecular weight
426.524000
Exact mass
426.216809
XLogP
3.6976
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 95.00000000 nM
1 activity record(s) imported
InChIKey
CRGKNJMHGQMANQ-UHFFFAOYSA-N
SMILES
Cc1ccc(CCNC(C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c2ccccc2)cn1
Aliases
BDBM542410 (preferred) US11274090, Example 141 Isomer 1 (source_name) BDBM542410 (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:BDBM542410 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542410 Open - 10.7270/Q2C53Q11
PubChem CID139425941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CCNC(C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c2ccccc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024422/BDB024422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024422/BDB024422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024422/BDB024422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024422/BDB024422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024422/BDB024422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542410 IC50 95 nM High DOI: 10.7270/Q2C53Q11 1