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US11414384, Example 67 Isomer 2

E3L026925
Internal ID: BDB026925
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026925/BDB026925.sdf
Basic Properties
Compound ID
E3L026925
Internal ID
BDB026925
Molecular formula
C26H23N5O2
Molecular weight
437.503000
Exact mass
437.185175
XLogP
3.5505
TPSA
110.6700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
SAGYMTRJJRKZCP-QHCPKHFHSA-N
SMILES
CNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2n1
Aliases
BDBM564045 (preferred) US11414384, Example 67 Isomer 2 (source_name) BDBM564045 (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:BDBM564045 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564045 Open - 10.7270/Q22F7RPF
PubChem CID139423103 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c[nH]c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026925/BDB026925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026925/BDB026925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026925/BDB026925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026925/BDB026925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026925/BDB026925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564045 IC50 >5000 nM Low DOI: 10.7270/Q22F7RPF 1