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US11274090, Example 118 Isomer 2

E3L024368
Internal ID: BDB024368
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024368/BDB024368.sdf
Basic Properties
Compound ID
E3L024368
Internal ID
BDB024368
Molecular formula
C32H36N6O
Molecular weight
520.681000
Exact mass
520.295060
XLogP
5.9887
TPSA
95.6300
HBA / HBD
5 / 2
Rotatable bonds
13
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1900.00000000 nM
1 activity record(s) imported
InChIKey
UOIREGCXKYILFI-WJOKGBTCSA-N
SMILES
CCCCCCc1cccc([C@@H](NCCc2ccc(C#N)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1
Aliases
BDBM542356 (preferred) US11274090, Example 118 Isomer 2 (source_name) BDBM542356 (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:BDBM542356 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542356 Open - 10.7270/Q2C53Q11
PubChem CID156273082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCc1cccc([C@@H](NCCc2ccc(C#N)cc2)C(=O)Nc2ccc(-c3cnn(C)c3)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024368/BDB024368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024368/BDB024368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024368/BDB024368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024368/BDB024368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024368/BDB024368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542356 IC50 1900 nM Low DOI: 10.7270/Q2C53Q11 1