< Back to small molecule database

BDBM781751

E3L042137
Internal ID: BDB042137
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042137/BDB042137.sdf
Basic Properties
Compound ID
E3L042137
Internal ID
BDB042137
Molecular formula
C32H29FN4O4
Molecular weight
552.606000
Exact mass
552.217284
XLogP
3.2750
TPSA
90.0300
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 8
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
DCLWFXWWNAAKGH-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(C(=O)N4C5CC4CN(C(c4ccccc4)c4ccccc4)C5)cc(F)c3C2=O)C(=O)N1
Aliases
BDBM781751 (preferred) 3-(5-(3-Benzhydryl-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl)-7-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781751 (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:BDBM781751 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781751 Open - 10.7270/Q2HH6QVM
PubChem CID171829332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(C(=O)N4C5CC4CN(C(c4ccccc4)c4ccccc4)C5)cc(F)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042137/BDB042137.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042137/BDB042137.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042137/BDB042137.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042137/BDB042137.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042137/BDB042137.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781751 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1