< Back to small molecule database

BDBM781752

E3L042138
Internal ID: BDB042138
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042138/BDB042138.sdf
Basic Properties
Compound ID
E3L042138
Internal ID
BDB042138
Molecular formula
C30H29N5O4
Molecular weight
523.593000
Exact mass
523.221954
XLogP
2.3900
TPSA
102.9200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 1450.00000000 nM
1 activity record(s) imported
InChIKey
IRAOEEBRRNLNFI-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc(CN4CCN(C(c5ccccc5)c5cccnc5)CC4)cc3C2=O)C(=O)N1
Aliases
BDBM781752 (preferred) 2-(2,6-Dioxopiperidin-3-yl)-5-((4-(phenyl(pyridin-3-yl)methyl)piperazin-1-yl)methyl)isoindoline-1,3-dione (source_name) BDBM781752 (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:BDBM781752 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781752 Open - 10.7270/Q2HH6QVM
PubChem CID171829202 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc(CN4CCN(C(c5ccccc5)c5cccnc5)CC4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042138/BDB042138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042138/BDB042138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042138/BDB042138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042138/BDB042138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042138/BDB042138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781752 IC50 1450 nM Low DOI: 10.7270/Q2HH6QVM 1