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US11414384, Example 176 Isomer 1

E3L027143
Internal ID: BDB027143
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027143/BDB027143.sdf
Basic Properties
Compound ID
E3L027143
Internal ID
BDB027143
Molecular formula
C32H33N5O2
Molecular weight
519.649000
Exact mass
519.263425
XLogP
4.6215
TPSA
101.0200
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
PZMDZHITJJVGOE-PMERELPUSA-N
SMILES
N#Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(C(=O)NCCN4CCCC4)ccc23)c2ccccc2)cc1
Aliases
BDBM564746 (preferred) US11414384, Example 176 Isomer 1 (source_name) BDBM564746 (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:BDBM564746 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564746 Open - 10.7270/Q22F7RPF
PubChem CID139422771 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(C(=O)NCCN4CCCC4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027143/BDB027143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027143/BDB027143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027143/BDB027143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027143/BDB027143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027143/BDB027143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564746 IC50 54 nM High DOI: 10.7270/Q22F7RPF 1