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US11414384, Example 173 Isomer 2

E3L027138
Internal ID: BDB027138
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027138/BDB027138.sdf
Basic Properties
Compound ID
E3L027138
Internal ID
BDB027138
Molecular formula
C29H28N4O3
Molecular weight
480.568000
Exact mass
480.216141
XLogP
3.9065
TPSA
118.0100
HBA / HBD
5 / 4
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 21.00000000 nM
1 activity record(s) imported
InChIKey
VUNIVHBJGHPCRI-XHCCPWGMSA-N
SMILES
C[C@@H](O)CNC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1
Aliases
BDBM564706 (preferred) US11414384, Example 173 Isomer 2 (source_name) BDBM564706 (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:BDBM564706 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564706 Open - 10.7270/Q22F7RPF
PubChem CID156114971 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](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027138/BDB027138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027138/BDB027138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027138/BDB027138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027138/BDB027138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027138/BDB027138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564706 IC50 21 nM High DOI: 10.7270/Q22F7RPF 1