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US11414384, Example 70 Isomer 3

E3L026936
Internal ID: BDB026936
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026936/BDB026936.sdf
Basic Properties
Compound ID
E3L026936
Internal ID
BDB026936
Molecular formula
C29H29N5O3
Molecular weight
495.583000
Exact mass
495.227040
XLogP
3.6339
TPSA
119.5200
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 747.00000000 nM
1 activity record(s) imported
InChIKey
ZAEXPXKGBRISBD-VKIDHGPPSA-N
SMILES
C[C@@H](O)CNC(=O)c1ccc2c(C(=O)[C@@H](NC[C@H](C)c3ccc(C#N)cc3)c3ccccc3)cnn2c1
Aliases
BDBM564117 (preferred) US11414384, Example 70 Isomer 3 (source_name) BDBM564117 (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:BDBM564117 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564117 Open - 10.7270/Q22F7RPF
PubChem CID139422738 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](O)CNC(=O)c1ccc2c(C(=O)[C@@H](NC[C@H](C)c3ccc(C#N)cc3)c3ccccc3)cnn2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026936/BDB026936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026936/BDB026936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026936/BDB026936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026936/BDB026936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026936/BDB026936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564117 IC50 747 nM Moderate DOI: 10.7270/Q22F7RPF 1