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US11414384, Example 29 Isomer 1

E3L026853
Internal ID: BDB026853
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026853/BDB026853.sdf
Basic Properties
Compound ID
E3L026853
Internal ID
BDB026853
Molecular formula
C30H33N3O3
Molecular weight
483.612000
Exact mass
483.252192
XLogP
4.9536
TPSA
74.4300
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 2190.00000000 nM
1 activity record(s) imported
InChIKey
WDTCVRNFPNYOGQ-GDLZYMKVSA-N
SMILES
COc1ccc(CCN[C@@H](C(=O)c2c[nH]c3c(CCC(=O)N(C)C)cccc23)c2ccccc2)cc1
Aliases
BDBM563813 (preferred) US11414384, Example 29 Isomer 1 (source_name) BDBM563813 (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:BDBM563813 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM563813 Open - 10.7270/Q22F7RPF
PubChem CID156114910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCN[C@@H](C(=O)c2c[nH]c3c(CCC(=O)N(C)C)cccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026853/BDB026853.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026853/BDB026853.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026853/BDB026853.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026853/BDB026853.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026853/BDB026853.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM563813 IC50 2190 nM Low DOI: 10.7270/Q22F7RPF 1