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US11274090, Example 47 Isomer 3

E3L024191
Internal ID: BDB024191
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024191/BDB024191.sdf
Basic Properties
Compound ID
E3L024191
Internal ID
BDB024191
Molecular formula
C30H29N7O
Molecular weight
503.610000
Exact mass
503.243359
XLogP
5.1486
TPSA
119.4200
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 2000.00000000 nM
1 activity record(s) imported
InChIKey
BNPVMGWFRZYAKK-KMRXNPHXSA-N
SMILES
C[C@@H](CN[C@H](C(=O)Nc1ccc(-c2cnn(C(C)(C)C#N)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
Aliases
BDBM542176 (preferred) US11274090, Example 47 Isomer 3 (source_name) BDBM542176 (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:BDBM542176 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542176 Open - 10.7270/Q2C53Q11
PubChem CID139426272 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(-c2cnn(C(C)(C)C#N)c2)cn1)c1ccccc1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024191/BDB024191.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024191/BDB024191.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024191/BDB024191.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024191/BDB024191.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024191/BDB024191.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542176 IC50 >2000 nM Low DOI: 10.7270/Q2C53Q11 1