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BDBM734328

E3L037063
Internal ID: BDB037063
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037063/BDB037063.sdf
Basic Properties
Compound ID
E3L037063
Internal ID
BDB037063
Molecular formula
C16H17N3O5
Molecular weight
331.328000
Exact mass
331.116821
XLogP
-0.1195
TPSA
115.8100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 52.00000000 nM
1 activity record(s) imported
InChIKey
ZIXYBPNLWIHCAM-RZZZFEHKSA-N
SMILES
C[C@H](CO)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM734328 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-[[(2R)-1-hydroxypropan-2-yl]amino]isoindole-1,3-dione (source_name) BDBM734328 (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:BDBM734328 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM734328 Open - 10.7270/Q2SX6JS8
PubChem CID176224851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](CO)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037063/BDB037063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037063/BDB037063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037063/BDB037063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037063/BDB037063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037063/BDB037063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM734328 Kd 52 nM High DOI: 10.7270/Q2SX6JS8 1