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US11414384, Example 113 Isomer 1

E3L027022
Internal ID: BDB027022
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB027022/BDB027022.sdf
Basic Properties
Compound ID
E3L027022
Internal ID
BDB027022
Molecular formula
C29H25N5O
Molecular weight
459.553000
Exact mass
459.205910
XLogP
5.1964
TPSA
86.5000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1110.00000000 nM
1 activity record(s) imported
InChIKey
UUXBVSNPXBYXCE-MUUNZHRXSA-N
SMILES
Cn1cnc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)c1
Aliases
BDBM564367 (preferred) US11414384, Example 113 Isomer 1 (source_name) BDBM564367 (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:BDBM564367 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM564367 Open - 10.7270/Q22F7RPF
PubChem CID156114947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027022/BDB027022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027022/BDB027022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027022/BDB027022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027022/BDB027022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027022/BDB027022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM564367 IC50 1110 nM Low DOI: 10.7270/Q22F7RPF 1