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BDBM730431

E3L036412
Internal ID: BDB036412
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036412/BDB036412.sdf
Basic Properties
Compound ID
E3L036412
Internal ID
BDB036412
Molecular formula
C22H18N4O4
Molecular weight
402.410000
Exact mass
402.132805
XLogP
1.2493
TPSA
119.3700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
VCNABSDAEWPOOO-UHFFFAOYSA-N
SMILES
N#Cc1cccc(C(=O)NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1
Aliases
BDBM730431 (preferred) 3-cyano-N-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-ylmethyl]-benzamide (source_name) BDBM730431 (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:BDBM730431 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730431 Open - 10.7270/Q2794978
PubChem CID16117207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(C(=O)NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036412/BDB036412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036412/BDB036412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036412/BDB036412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036412/BDB036412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036412/BDB036412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM730431 IC50 <1000 nM Uncertain DOI: 10.7270/Q2794978 1