< Back to small molecule database

BDBM730430

E3L036411
Internal ID: BDB036411
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036411/BDB036411.sdf
Basic Properties
Compound ID
E3L036411
Internal ID
BDB036411
Molecular formula
C22H21N3O5
Molecular weight
407.426000
Exact mass
407.148121
XLogP
1.3862
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YFZQFLPZSCFTFN-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
Aliases
BDBM730430 (preferred) N-[2-(2,6-dioxo-piperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-ylmethyl]-4-methoxy-benzamide (source_name) BDBM730430 (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:BDBM730430 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730430 Open - 10.7270/Q2794978
PubChem CID16117208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036411/BDB036411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036411/BDB036411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036411/BDB036411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036411/BDB036411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036411/BDB036411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM730430 IC50 >10000 nM Low DOI: 10.7270/Q2794978 1