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N-(2,6-Dioxopiperidin-3-yl)indoline-1-carboxamide

E3L031572
Internal ID: BDB031572
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031572/BDB031572.sdf
Basic Properties
Compound ID
E3L031572
Internal ID
BDB031572
Molecular formula
C14H15N3O3
Molecular weight
273.292000
Exact mass
273.111341
XLogP
0.5639
TPSA
78.5100
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
PSZIRKZDQGEZMO-UHFFFAOYSA-N
SMILES
O=C1CCC(NC(=O)N2CCc3ccccc32)C(=O)N1
Aliases
BDBM631082 (preferred) N-(2,6-Dioxopiperidin-3-yl)indoline-1-carboxamide (source_name) BDBM631082 (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:BDBM631082 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631082 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631082 Open - 10.7270/Q20869GN
PubChem CID137533595 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(NC(=O)N2CCc3ccccc32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031572/BDB031572.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031572/BDB031572.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031572/BDB031572.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031572/BDB031572.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031572/BDB031572.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631082 Kd 2 nM Very high DOI: 10.7270/Q20869GN 2 source records