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US11414384, Example 73 Isomer 2

E3L026943
Internal ID: BDB026943
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026943/BDB026943.sdf
Basic Properties
Compound ID
E3L026943
Internal ID
BDB026943
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 954.00000000 nM
1 activity record(s) imported
InChIKey
YTJSIMSRVUXEEW-RUZDIDTESA-N
SMILES
CCNC(=O)c1ccc2c(C(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cnn2c1
Aliases
BDBM564146 (preferred) US11414384, Example 73 Isomer 2 (source_name) BDBM564146 (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:BDBM564146 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564146 Open - 10.7270/Q22F7RPF
PubChem CID156114965 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/BDB026943/BDB026943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026943/BDB026943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026943/BDB026943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026943/BDB026943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026943/BDB026943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564146 IC50 954 nM Moderate DOI: 10.7270/Q22F7RPF 1