< Back to small molecule database

BDBM781764

E3L042150
Internal ID: BDB042150
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042150/BDB042150.sdf
Basic Properties
Compound ID
E3L042150
Internal ID
BDB042150
Molecular formula
C31H26F2N4O5
Molecular weight
572.568000
Exact mass
572.187126
XLogP
2.9134
TPSA
107.1000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 1450.00000000 nM
1 activity record(s) imported
InChIKey
ZSKDBFXETZRWMD-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(C(=O)N4CCN(C(c5cccc(F)c5)c5cccc(F)c5)CC4)cc3C2=O)C(=O)N1
Aliases
BDBM781764 (preferred) 5-(4-(Bis(3-fluorophenyl) methyl)piperazine-1-carbonyl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM781764 (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:BDBM781764 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781764 Open - 10.7270/Q2HH6QVM
PubChem CID171829085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(C(=O)N4CCN(C(c5cccc(F)c5)c5cccc(F)c5)CC4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042150/BDB042150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042150/BDB042150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042150/BDB042150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042150/BDB042150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042150/BDB042150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781764 IC50 1450 nM Low DOI: 10.7270/Q2HH6QVM 1