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US11414384, Example 163 Isomer 1

E3L027119
Internal ID: BDB027119
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027119/BDB027119.sdf
Basic Properties
Compound ID
E3L027119
Internal ID
BDB027119
Molecular formula
C31H31N5O2
Molecular weight
505.622000
Exact mass
505.247775
XLogP
4.2298
TPSA
101.0200
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 2840.00000000 nM
1 activity record(s) imported
InChIKey
QRJDVDGASZQWKH-LJAQVGFWSA-N
SMILES
CCN1CC(NC(=O)c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)C1
Aliases
BDBM564605 (preferred) US11414384, Example 163 Isomer 1 (source_name) BDBM564605 (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:BDBM564605 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564605 Open - 10.7270/Q22F7RPF
PubChem CID139422978 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CC(NC(=O)c2ccc3c(C(=O)[C@@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027119/BDB027119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027119/BDB027119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027119/BDB027119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027119/BDB027119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027119/BDB027119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564605 IC50 2840 nM Low DOI: 10.7270/Q22F7RPF 1