< Back to small molecule database

US11274090, Example 20 Isomer 3

E3L024133
Internal ID: BDB024133
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB024133/BDB024133.sdf
Basic Properties
Compound ID
E3L024133
Internal ID
BDB024133
Molecular formula
C27H24F2N6O
Molecular weight
486.526000
Exact mass
486.197966
XLogP
5.2850
TPSA
95.6300
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1630.00000000 nM
1 activity record(s) imported
InChIKey
KUVQLANAPSTSND-IQGLISFBSA-N
SMILES
C[C@H](CN[C@@H](C(=O)Nc1ccc(-c2cnn(C(F)F)c2)cn1)c1ccccc1)c1ccc(C#N)cc1
Aliases
BDBM542114 (preferred) US11274090, Example 20 Isomer 3 (source_name) BDBM542114 (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:BDBM542114 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM542114 Open - 10.7270/Q2C53Q11
PubChem CID156293392 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(F)F)c2)cn1)c1ccccc1)c1ccc(C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024133/BDB024133.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024133/BDB024133.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024133/BDB024133.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024133/BDB024133.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024133/BDB024133.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM542114 IC50 1630 nM Low DOI: 10.7270/Q2C53Q11 1