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US11274090, Example 137 Isomer 1

E3L024414
Internal ID: BDB024414
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024414/BDB024414.sdf
Basic Properties
Compound ID
E3L024414
Internal ID
BDB024414
Molecular formula
C28H29FN6O2
Molecular weight
500.578000
Exact mass
500.233602
XLogP
3.4439
TPSA
101.3600
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 783.00000000 nM
1 activity record(s) imported
InChIKey
NZWWUOFAPFARQI-UZTOHYMASA-N
SMILES
C[C@@H](CN[C@@H](C(=O)Nc1ccc(N2CCN(C)C(=O)C2)cn1)c1cccc(F)c1)c1ccc(C#N)cc1
Aliases
BDBM542402 (preferred) US11274090, Example 137 Isomer 1 (source_name) BDBM542402 (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:BDBM542402 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542402 Open - 10.7270/Q2C53Q11
PubChem CID164515107 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](CN[C@@H](C(=O)Nc1ccc(N2CCN(C)C(=O)C2)cn1)c1cccc(F)c1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024414/BDB024414.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024414/BDB024414.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024414/BDB024414.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024414/BDB024414.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024414/BDB024414.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542402 IC50 783 nM Moderate DOI: 10.7270/Q2C53Q11 1