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BDBM730448

E3L036429
Internal ID: BDB036429
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036429/BDB036429.sdf
Basic Properties
Compound ID
E3L036429
Internal ID
BDB036429
Molecular formula
C28H23F3N4O4
Molecular weight
536.510000
Exact mass
536.167140
XLogP
4.1400
TPSA
107.6100
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
WIBAMMOSNXWEDU-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(CNC(=O)c4ccccc4Nc4cccc(C(F)(F)F)c4)cccc3C2=O)C(=O)N1
Aliases
BDBM730448 (preferred) N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-[3-(trifluoromethyl)anilino]benzamide (source_name) BDBM730448 (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:BDBM730448 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730448 Open - 10.7270/Q2794978
PubChem CID176511263 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(CNC(=O)c4ccccc4Nc4cccc(C(F)(F)F)c4)cccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036429/BDB036429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036429/BDB036429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036429/BDB036429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036429/BDB036429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036429/BDB036429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM730448 IC50 5500 nM Low DOI: 10.7270/Q2794978 1