< Back to small molecule database

BDBM616158

E3L030641
Internal ID: BDB030641
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB030641/BDB030641.sdf
Basic Properties
Compound ID
E3L030641
Internal ID
BDB030641
Molecular formula
C17H14N4O5
Molecular weight
354.322000
Exact mass
354.096420
XLogP
0.5736
TPSA
132.4600
HBA / HBD
6 / 3
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Kd > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
XOVHLCMNLVDHDY-QGZVFWFLSA-N
SMILES
C[C@@]1(N2C(=O)c3ccc(-c4cn[nH]c4)c(O)c3C2=O)CCC(=O)NC1=O
Aliases
BDBM616158 (preferred) (R)-4-hydroxy-2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-(1H-pyrazol-4-yl)isoindoline-1,3-dione (source_name) BDBM616158 (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:BDBM616158 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM616158 Open - 10.7270/Q2XD15TB
PubChem CID168678878 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(N2C(=O)c3ccc(-c4cn[nH]c4)c(O)c3C2=O)CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030641/BDB030641.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030641/BDB030641.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030641/BDB030641.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030641/BDB030641.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030641/BDB030641.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM616158 Kd >1000000 nM Low DOI: 10.7270/Q2XD15TB 1