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BDBM575361

E3L028031
Internal ID: BDB028031
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028031/BDB028031.sdf
Basic Properties
Compound ID
E3L028031
Internal ID
BDB028031
Molecular formula
C14H15N3O3
Molecular weight
273.292000
Exact mass
273.111341
XLogP
0.4893
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
CFJWRLYLBMQGBP-UHFFFAOYSA-N
SMILES
CN1Cc2cc(NC3CCC(=O)NC3=O)ccc2C1=O
Aliases
BDBM575361 (preferred) 3-[(2-methyl-1-oxo-3H-isoindol-5-yl)amino]piperidine-2,6-dione (source_name) BDBM575361 (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:BDBM575361 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575361 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575361 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID137368671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2cc(NC3CCC(=O)NC3=O)ccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028031/BDB028031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028031/BDB028031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028031/BDB028031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028031/BDB028031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028031/BDB028031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575361 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575361 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records