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3-(1-Methyl-3-indolyl)piperidine-2,6-dione

E3L020207
Internal ID: BDB020207
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020207/BDB020207.sdf
Basic Properties
Compound ID
E3L020207
Internal ID
BDB020207
Molecular formula
C14H14N2O2
Molecular weight
242.278000
Exact mass
242.105528
XLogP
1.6985
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
HBHCPRASKQRWJW-UHFFFAOYSA-N
SMILES
Cn1cc(C2CCC(=O)NC2=O)c2ccccc21
Aliases
BDBM475118 (preferred) 3-(1-Methyl-3-indolyl)piperidine-2,6-dione (source_name) BDBM475118 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475118 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475118 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475118 Open - 10.7270/Q2P84FZ1
PubChem CID132117979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C2CCC(=O)NC2=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020207/BDB020207.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020207/BDB020207.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020207/BDB020207.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020207/BDB020207.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020207/BDB020207.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475118 Kd <10000 nM Uncertain DOI: 10.7270/Q2P84FZ1 2 source records