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BDBM576143

E3L028099
Internal ID: BDB028099
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028099/BDB028099.sdf
Basic Properties
Compound ID
E3L028099
Internal ID
BDB028099
Molecular formula
C21H28N4O4
Molecular weight
400.479000
Exact mass
400.211055
XLogP
1.8271
TPSA
107.6100
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 944.00000000 nM
1 activity record(s) imported
InChIKey
BOTPONQVSNVULU-UHFFFAOYSA-N
SMILES
CCCCCCNC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM576143 (preferred) 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-hexylurea (source_name) BDBM576143 (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:BDBM576143 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576143 Open - 10.7270/Q25M68X2
PubChem CID145021882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCNC(=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/BDB028099/BDB028099.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028099/BDB028099.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028099/BDB028099.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028099/BDB028099.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028099/BDB028099.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576143 IC50 944 nM Moderate DOI: 10.7270/Q25M68X2 1