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BDBM667885

E3L033627
Internal ID: BDB033627
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033627/BDB033627.sdf
Basic Properties
Compound ID
E3L033627
Internal ID
BDB033627
Molecular formula
C26H25F3N4O5
Molecular weight
530.503000
Exact mass
530.177705
XLogP
3.7277
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
IJJKARUZCHPVKL-VLXUNYGLSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2cc(F)c(F)c(F)c2)C1=O
Aliases
BDBM667885 (preferred) 1-methyl-3-[(5R)-3-[2-[(2S,5S)-2-methyl-5-(3,4,5-trifluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea (source_name) BDBM667885 (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:BDBM667885 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM667885 Open - 10.7270/Q222302Z
PubChem CID146634795 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2[C@@H](C)CC[C@H]2c2cc(F)c(F)c(F)c2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033627/BDB033627.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033627/BDB033627.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033627/BDB033627.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033627/BDB033627.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033627/BDB033627.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667885 IC50 31 nM High DOI: 10.7270/Q222302Z 1