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3-(2-quinolinylamino)-2,6-Piperidinedione

E3L027997
Internal ID: BDB027997
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027997/BDB027997.sdf
Basic Properties
Compound ID
E3L027997
Internal ID
BDB027997
Molecular formula
C14H13N3O2
Molecular weight
255.277000
Exact mass
255.100777
XLogP
1.4519
TPSA
71.0900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 30000.00000000 nM
4 activity record(s) imported
InChIKey
ISMFDPDKRSLCEP-UHFFFAOYSA-N
SMILES
O=C1CCC(Nc2ccc3ccccc3n2)C(=O)N1
Aliases
BDBM575323 (preferred) 3-(2-quinolinylamino)-2,6-Piperidinedione (source_name) BDBM575323 (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:BDBM575323 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575323 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575323 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID65967771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Nc2ccc3ccccc3n2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027997/BDB027997.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027997/BDB027997.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027997/BDB027997.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027997/BDB027997.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027997/BDB027997.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575323 Kd 30000 nM Low DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575323 Kd 30000 nM Low DOI: 10.7270/Q2H1357Z 2 source records