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BDBM653965

E3L032744
Internal ID: BDB032744
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032744/BDB032744.sdf
Basic Properties
Compound ID
E3L032744
Internal ID
BDB032744
Molecular formula
C22H22N4O5
Molecular weight
422.441000
Exact mass
422.159020
XLogP
2.1537
TPSA
117.7000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
GTKGKEAAWGMQPI-UHFFFAOYSA-N
SMILES
CCc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)ccn1
Aliases
BDBM653965 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2-ethyl-4-pyridinyl)carbamate (source_name) BDBM653965 (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:BDBM653965 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653965 Open - 10.7270/Q2ZW1R6F
PubChem CID164584360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032744/BDB032744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032744/BDB032744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032744/BDB032744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032744/BDB032744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032744/BDB032744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653965 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1