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BDBM576136

E3L028093
Internal ID: BDB028093
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028093/BDB028093.sdf
Basic Properties
Compound ID
E3L028093
Internal ID
BDB028093
Molecular formula
C22H22N4O5
Molecular weight
422.441000
Exact mass
422.159020
XLogP
1.7779
TPSA
116.8400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 467.00000000 nM
1 activity record(s) imported
InChIKey
ICTWDYQLQJUYEI-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
Aliases
BDBM576136 (preferred) 3-{[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}-1-(3-methoxyphenyl)urea (source_name) BDBM576136 (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:BDBM576136 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576136 Open - 10.7270/Q25M68X2
PubChem CID156271285 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028093/BDB028093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028093/BDB028093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028093/BDB028093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028093/BDB028093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028093/BDB028093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576136 IC50 467 nM Moderate DOI: 10.7270/Q25M68X2 1