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US11414384, Example 120 Isomer 2

E3L027037
Internal ID: BDB027037
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027037/BDB027037.sdf
Basic Properties
Compound ID
E3L027037
Internal ID
BDB027037
Molecular formula
C28H23N5O
Molecular weight
445.526000
Exact mass
445.190260
XLogP
4.9816
TPSA
86.5000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 172.00000000 nM
1 activity record(s) imported
InChIKey
HBOYJKDHPQOSOD-HHHXNRCGSA-N
SMILES
N#Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1
Aliases
BDBM564408 (preferred) US11414384, Example 120 Isomer 2 (source_name) BDBM564408 (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:BDBM564408 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564408 Open - 10.7270/Q22F7RPF
PubChem CID156114886 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CCN[C@@H](C(=O)c2c[nH]c3cc(-n4ccnc4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027037/BDB027037.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027037/BDB027037.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027037/BDB027037.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027037/BDB027037.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027037/BDB027037.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564408 IC50 172 nM Moderate DOI: 10.7270/Q22F7RPF 1