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BDBM781770

E3L042156
Internal ID: BDB042156
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042156/BDB042156.sdf
Basic Properties
Compound ID
E3L042156
Internal ID
BDB042156
Molecular formula
C29H29FN6O3
Molecular weight
528.588000
Exact mass
528.228517
XLogP
2.2839
TPSA
98.7400
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1450.00000000 nM
1 activity record(s) imported
InChIKey
AHTZKLHAAUJPDL-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(CN4CCN(C(c5ccccn5)c5ccccn5)CC4)cc(F)c3C2=O)C(=O)N1
Aliases
BDBM781770 (preferred) 3-(5-((4-(Di(pyridin-2-yl)methyl)piperazin-1-yl)methyl)-7-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781770 (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:BDBM781770 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781770 Open - 10.7270/Q2HH6QVM
PubChem CID171829235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(CN4CCN(C(c5ccccn5)c5ccccn5)CC4)cc(F)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042156/BDB042156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042156/BDB042156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042156/BDB042156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042156/BDB042156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042156/BDB042156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781770 IC50 1450 nM Low DOI: 10.7270/Q2HH6QVM 1