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BDBM576145

E3L028101
Internal ID: BDB028101
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028101/BDB028101.sdf
Basic Properties
Compound ID
E3L028101
Internal ID
BDB028101
Molecular formula
C17H20N4O4
Molecular weight
344.371000
Exact mass
344.148455
XLogP
0.2667
TPSA
107.6100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 902.00000000 nM
1 activity record(s) imported
InChIKey
YHNOXIYDTODTQG-UHFFFAOYSA-N
SMILES
CCNC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM576145 (preferred) 1-{[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}-3-ethylurea (source_name) BDBM576145 (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:BDBM576145 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576145 Open - 10.7270/Q25M68X2
PubChem CID156271385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028101/BDB028101.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028101/BDB028101.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028101/BDB028101.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028101/BDB028101.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028101/BDB028101.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576145 IC50 902 nM Moderate DOI: 10.7270/Q25M68X2 1