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BDBM557662

E3L026404
Internal ID: BDB026404
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026404/BDB026404.sdf
Basic Properties
Compound ID
E3L026404
Internal ID
BDB026404
Molecular formula
C14H14N4O4
Molecular weight
302.290000
Exact mass
302.101505
XLogP
-0.5834
TPSA
116.1900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 100000.00000000 nM
2 activity record(s) imported
InChIKey
IIRMGEPJUGJKIN-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C(N)=O)cc21
Aliases
BDBM557662 (preferred) 1-(2,6-Dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazole-5-carboxamide (source_name) BDBM557662 (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:BDBM557662 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557662 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557662 Open - 10.7270/Q23T9MFH
PubChem CID138491638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C(N)=O)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026404/BDB026404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026404/BDB026404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026404/BDB026404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026404/BDB026404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026404/BDB026404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557662 IC50 >100000 nM Low DOI: 10.7270/Q23T9MFH 2 source records