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BDBM651613

E3L032148
Internal ID: BDB032148
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032148/BDB032148.sdf
Basic Properties
Compound ID
E3L032148
Internal ID
BDB032148
Molecular formula
C27H23FN4O5
Molecular weight
502.502000
Exact mass
502.165248
XLogP
3.7058
TPSA
117.7000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
DOVJSNBYHCTPTO-UHFFFAOYSA-N
SMILES
Cc1ccccc1-c1ccc(NC(=O)OCc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
Aliases
BDBM651613 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-(2-methylphenyl)-3-pyridinyl]carbamate (source_name) BDBM651613 (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:BDBM651613 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651613 Open - 10.7270/Q2MP57G5
PubChem CID166074307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1-c1ccc(NC(=O)OCc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032148/BDB032148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032148/BDB032148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032148/BDB032148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032148/BDB032148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032148/BDB032148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651613 IC50 <600 nM Uncertain DOI: 10.7270/Q2MP57G5 1