< Back to small molecule database

BDBM654035

E3L032814
Internal ID: BDB032814
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032814/BDB032814.sdf
Basic Properties
Compound ID
E3L032814
Internal ID
BDB032814
Molecular formula
C27H21F2N3O5
Molecular weight
505.477000
Exact mass
505.144927
XLogP
4.1415
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 > 1700.00000000 nM
1 activity record(s) imported
InChIKey
SNRGCYUJBOYNDE-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(F)c(-c5ccccc5)c(F)c4)cc3C2=O)C(=O)N1
Aliases
BDBM654035 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3,5-difluoro-4-phenylphenyl)carbamate (source_name) BDBM654035 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM654035 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654035 Open - 10.7270/Q2ZW1R6F
PubChem CID164584187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(F)c(-c5ccccc5)c(F)c4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032814/BDB032814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032814/BDB032814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032814/BDB032814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032814/BDB032814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032814/BDB032814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654035 IC50 >1700 nM Low DOI: 10.7270/Q2ZW1R6F 1