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US11274090, Example 52 Isomer 1

E3L024201
Internal ID: BDB024201
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024201/BDB024201.sdf
Basic Properties
Compound ID
E3L024201
Internal ID
BDB024201
Molecular formula
C30H30N6O
Molecular weight
490.611000
Exact mass
490.248110
XLogP
5.6149
TPSA
95.6300
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 612.00000000 nM
1 activity record(s) imported
InChIKey
VRGJBEBECJSVDG-KCWXNJEJSA-N
SMILES
C[C@@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C3CCC3)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
Aliases
BDBM542186 (preferred) US11274090, Example 52 Isomer 1 (source_name) BDBM542186 (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:BDBM542186 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542186 Open - 10.7270/Q2C53Q11
PubChem CID156293418 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C3CCC3)c2)cn1)c1ccccc1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024201/BDB024201.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024201/BDB024201.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024201/BDB024201.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024201/BDB024201.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024201/BDB024201.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542186 IC50 612 nM Moderate DOI: 10.7270/Q2C53Q11 1