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BDBM733978

E3L037038
Internal ID: BDB037038
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037038/BDB037038.sdf
Basic Properties
Compound ID
E3L037038
Internal ID
BDB037038
Molecular formula
C18H22N4O3
Molecular weight
342.399000
Exact mass
342.169191
XLogP
-0.1472
TPSA
81.7500
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
WTDGMUIBQAVXAC-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(CN4CCNCC4)cccc3C2=O)C(=O)N1
Aliases
BDBM733978 (preferred) 3-{1-oxo-4-[(piperazin-1-yl)methyl]-2,3-dihydro-1H-isoindol-2-yl}piperidine-2,6-dione (source_name) BDBM733978 (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:BDBM733978 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733978 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733978 Open - 10.7270/Q2FN1BRK
PubChem CID132117211 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(CN4CCNCC4)cccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037038/BDB037038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037038/BDB037038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037038/BDB037038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037038/BDB037038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037038/BDB037038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733978 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records