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BDBM733984

E3L037044
Internal ID: BDB037044
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037044/BDB037044.sdf
Basic Properties
Compound ID
E3L037044
Internal ID
BDB037044
Molecular formula
C18H22N4O3
Molecular weight
342.399000
Exact mass
342.169191
XLogP
0.6115
TPSA
90.5400
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
FCOXLQNVCSKGLX-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(NC4CCNCC4)cccc3C2=O)C(=O)N1
Aliases
BDBM733984 (preferred) 3-{1-oxo-4-[(piperidin-4-yl)amino]-2,3-dihydro-1H-isoindol-2-yl}piperidine-2,6-dione (source_name) BDBM733984 (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:BDBM733984 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733984 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733984 Open - 10.7270/Q2FN1BRK
PubChem CID132001373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(NC4CCNCC4)cccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037044/BDB037044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037044/BDB037044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037044/BDB037044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037044/BDB037044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037044/BDB037044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733984 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records