< Back to small molecule database

BDBM781700

E3L042086
Internal ID: BDB042086
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042086/BDB042086.sdf
Basic Properties
Compound ID
E3L042086
Internal ID
BDB042086
Molecular formula
C31H28F2N4O4
Molecular weight
558.585000
Exact mass
558.207862
XLogP
3.2732
TPSA
90.0300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
WWEONVXVCVTOPK-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(C(=O)N4CCN(C(c5ccccc5F)c5ccccc5F)CC4)ccc3C2=O)C(=O)N1
Aliases
BDBM781700 (preferred) 3-(5-(4-(Bis(2-fluorophenyl) methyl)piperazine-1-carbonyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781700 (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:BDBM781700 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781700 Open - 10.7270/Q2HH6QVM
PubChem CID171829127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(C(=O)N4CCN(C(c5ccccc5F)c5ccccc5F)CC4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042086/BDB042086.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042086/BDB042086.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042086/BDB042086.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042086/BDB042086.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042086/BDB042086.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781700 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1