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BDBM45411

E3L002542
Internal ID: BDB002542
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002542/BDB002542.sdf
Basic Properties
Compound ID
E3L002542
Internal ID
BDB002542
Molecular formula
C18H19N3O3
Molecular weight
325.368000
Exact mass
325.142641
XLogP
1.6152
TPSA
78.5100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DHFHJLRUFGWPSJ-UHFFFAOYSA-N
SMILES
O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1
Aliases
BDBM45411 (preferred) 1-[2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-phenylurea (source_name) BDBM45411 (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:BDBM45411 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45411 Open - 10.7270/Q21G0JQS
PubChem CID5307221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002542/BDB002542.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002542/BDB002542.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002542/BDB002542.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002542/BDB002542.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002542/BDB002542.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45411 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1