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US11414384, Example 95 Isomer 2

E3L026986
Internal ID: BDB026986
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026986/BDB026986.sdf
Basic Properties
Compound ID
E3L026986
Internal ID
BDB026986
Molecular formula
C30H27N5O2
Molecular weight
489.579000
Exact mass
489.216475
XLogP
4.6517
TPSA
106.7300
HBA / HBD
5 / 3
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 46.00000000 nM
1 activity record(s) imported
InChIKey
LAPRXOPCUZUWEX-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CCNC(C(=O)c2c[nH]c3cc(-c4cnn(CCO)c4)ccc23)c2ccccc2)cc1
Aliases
BDBM564253 (preferred) US11414384, Example 95 Isomer 2 (source_name) BDBM564253 (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:BDBM564253 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564253 Open - 10.7270/Q22F7RPF
PubChem CID139422918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CCNC(C(=O)c2c[nH]c3cc(-c4cnn(CCO)c4)ccc23)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026986/BDB026986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026986/BDB026986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026986/BDB026986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026986/BDB026986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026986/BDB026986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564253 IC50 46 nM High DOI: 10.7270/Q22F7RPF 1