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US11414384, Example 95 Isomer 1

E3L026985
Internal ID: BDB026985
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB026985/BDB026985.sdf
Basic Properties
Compound ID
E3L026985
Internal ID
BDB026985
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 816.00000000 nM
1 activity record(s) imported
InChIKey
LAPRXOPCUZUWEX-LJAQVGFWSA-N
SMILES
N#Cc1ccc(CCN[C@H](C(=O)c2c[nH]c3cc(-c4cnn(CCO)c4)ccc23)c2ccccc2)cc1
Aliases
BDBM564251 (preferred) US11414384, Example 95 Isomer 1 (source_name) BDBM564251 (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:BDBM564251 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564251 Open - 10.7270/Q22F7RPF
PubChem CID139422906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CCN[C@H](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/BDB026985/BDB026985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026985/BDB026985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026985/BDB026985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026985/BDB026985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026985/BDB026985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564251 IC50 816 nM Moderate DOI: 10.7270/Q22F7RPF 1