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US11414384, Example 121 Isomer 2

E3L027039
Internal ID: BDB027039
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027039/BDB027039.sdf
Basic Properties
Compound ID
E3L027039
Internal ID
BDB027039
Molecular formula
C30H31N5O
Molecular weight
477.612000
Exact mass
477.252861
XLogP
4.5477
TPSA
75.1600
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
BRDWGDCKTCQZHX-GDLZYMKVSA-N
SMILES
CN1CCN(c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1
Aliases
BDBM564418 (preferred) US11414384, Example 121 Isomer 2 (source_name) BDBM564418 (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:BDBM564418 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564418 Open - 10.7270/Q22F7RPF
PubChem CID156114835 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027039/BDB027039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027039/BDB027039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027039/BDB027039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027039/BDB027039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027039/BDB027039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564418 IC50 44 nM High DOI: 10.7270/Q22F7RPF 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564418 IC50 82 nM High DOI: 10.7270/Q22F7RPF 1