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BDBM733908

E3L036970
Internal ID: BDB036970
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036970/BDB036970.sdf
Basic Properties
Compound ID
E3L036970
Internal ID
BDB036970
Molecular formula
C12H12N2O5
Molecular weight
264.237000
Exact mass
264.074621
XLogP
-0.3874
TPSA
94.4700
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
WPPMJULOXJYONA-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(=O)n(C2CCC(=O)NC2=O)c1
Aliases
BDBM733908 (preferred) Methyl 1-(2,6-dioxopiperidin-3-yl)-6-oxo-1,6-dihydropyridine-3-carboxylate (source_name) BDBM733908 (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:BDBM733908 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733908 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733908 Open - 10.7270/Q2FN1BRK
PubChem CID132118152 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(=O)n(C2CCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036970/BDB036970.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036970/BDB036970.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036970/BDB036970.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036970/BDB036970.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036970/BDB036970.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733908 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records