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US11414384, Example 73 Isomer 1

E3L026942
Internal ID: BDB026942
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026942/BDB026942.sdf
Basic Properties
Compound ID
E3L026942
Internal ID
BDB026942
Molecular formula
C27H25N5O2
Molecular weight
451.530000
Exact mass
451.200825
XLogP
3.7120
TPSA
99.2900
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 286.00000000 nM
1 activity record(s) imported
InChIKey
YTJSIMSRVUXEEW-VWLOTQADSA-N
SMILES
CCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)cnn2c1
Aliases
BDBM564145 (preferred) US11414384, Example 73 Isomer 1 (source_name) BDBM564145 (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:BDBM564145 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564145 Open - 10.7270/Q22F7RPF
PubChem CID139422741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)c1ccc2c(C(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)cnn2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026942/BDB026942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026942/BDB026942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026942/BDB026942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026942/BDB026942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026942/BDB026942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564145 IC50 286 nM Moderate DOI: 10.7270/Q22F7RPF 1