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BDBM733945

E3L037007
Internal ID: BDB037007
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037007/BDB037007.sdf
Basic Properties
Compound ID
E3L037007
Internal ID
BDB037007
Molecular formula
C20H24N4O4
Molecular weight
384.436000
Exact mass
384.179755
XLogP
1.0319
TPSA
107.6100
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
XHOLKXYGIDEGOG-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCCC4CCCCN4)c3C2=O)C(=O)N1
Aliases
BDBM733945 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-{[2-(piperidin-2-yl)ethyl]amino}-2,3-dihydro-1H-isoindole-1,3-dione (source_name) BDBM733945 (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:BDBM733945 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733945 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733945 Open - 10.7270/Q2FN1BRK
PubChem CID138467100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NCCC4CCCCN4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037007/BDB037007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037007/BDB037007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037007/BDB037007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037007/BDB037007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037007/BDB037007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733945 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records