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US11274090, Example 43 Isomer 1

E3L024181
Internal ID: BDB024181
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024181/BDB024181.sdf
Basic Properties
Compound ID
E3L024181
Internal ID
BDB024181
Molecular formula
C26H23ClN6O
Molecular weight
470.964000
Exact mass
470.162187
XLogP
4.5193
TPSA
95.6300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 185.00000000 nM
1 activity record(s) imported
InChIKey
IQTMNPNEDPHEFI-DEOSSOPVSA-N
SMILES
Cn1cc(-c2cnc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c(Cl)c2)cn1
Aliases
BDBM542166 (preferred) US11274090, Example 43 Isomer 1 (source_name) BDBM542166 (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:BDBM542166 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542166 Open - 10.7270/Q2C53Q11
PubChem CID156293335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cnc(NC(=O)[C@@H](NCCc3ccc(C#N)cc3)c3ccccc3)c(Cl)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024181/BDB024181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024181/BDB024181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024181/BDB024181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024181/BDB024181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024181/BDB024181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542166 IC50 185 nM Moderate DOI: 10.7270/Q2C53Q11 1