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US11274090, Example 24 Isomer 2

E3L024139
Internal ID: BDB024139
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024139/BDB024139.sdf
Basic Properties
Compound ID
E3L024139
Internal ID
BDB024139
Molecular formula
C28H27N5O2
Molecular weight
465.557000
Exact mass
465.216475
XLogP
4.4795
TPSA
91.9700
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 607.00000000 nM
1 activity record(s) imported
InChIKey
MXRSOIOJIZKLCC-HHHXNRCGSA-N
SMILES
COc1cc(-c2cnn(C)c2)ccc1NC(=O)[C@H](NCCc1ccc(C#N)cc1)c1ccccc1
Aliases
BDBM542123 (preferred) US11274090, Example 24 Isomer 2 (source_name) BDBM542123 (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:BDBM542123 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542123 Open - 10.7270/Q2C53Q11
PubChem CID156273070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cnn(C)c2)ccc1NC(=O)[C@H](NCCc1ccc(C#N)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024139/BDB024139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024139/BDB024139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024139/BDB024139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024139/BDB024139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024139/BDB024139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542123 IC50 607 nM Moderate DOI: 10.7270/Q2C53Q11 1