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US11414384, Example 125 Isomer 1

E3L027044
Internal ID: BDB027044
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027044/BDB027044.sdf
Basic Properties
Compound ID
E3L027044
Internal ID
BDB027044
Molecular formula
C29H28N4O
Molecular weight
448.570000
Exact mass
448.226312
XLogP
5.3961
TPSA
71.9200
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
DDNUAYKNTZWGNB-NDEPHWFRSA-N
SMILES
N#Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(N4CCCC4)ccc23)c2ccccc2)cc1
Aliases
BDBM564428 (preferred) US11414384, Example 125 Isomer 1 (source_name) BDBM564428 (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:BDBM564428 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564428 Open - 10.7270/Q22F7RPF
PubChem CID139422802 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(N4CCCC4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027044/BDB027044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027044/BDB027044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027044/BDB027044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027044/BDB027044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027044/BDB027044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564428 IC50 >2000 nM Low DOI: 10.7270/Q22F7RPF 1