< Back to small molecule database

BDBM45498

E3L002629
Internal ID: BDB002629
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002629/BDB002629.sdf
Basic Properties
Compound ID
E3L002629
Internal ID
BDB002629
Molecular formula
C20H23N3O3
Molecular weight
353.422000
Exact mass
353.173942
XLogP
2.9621
TPSA
82.2700
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XAERTESKPLXJJF-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc[nH]3)C2=O)cc1
Aliases
BDBM45498 (preferred) 5-(4-tert-butylphenyl)-5-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]imidazolidine-2,4-dione (source_name) BDBM45498 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM45498 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45498 Open - 10.7270/Q21G0JQS
PubChem CID3536869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(C2(C)NC(=O)N(CC(=O)c3ccc[nH]3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002629/BDB002629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002629/BDB002629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002629/BDB002629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002629/BDB002629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002629/BDB002629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45498 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1