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BDBM45676

E3L002806
Internal ID: BDB002806
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002806/BDB002806.sdf
Basic Properties
Compound ID
E3L002806
Internal ID
BDB002806
Molecular formula
C20H24N4O
Molecular weight
336.439000
Exact mass
336.195011
XLogP
4.3164
TPSA
79.8600
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 5
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DMZIRWOKFVEFRU-UHFFFAOYSA-N
SMILES
CC(C1CC2CCC1C2)n1cc(O)c(-c2nc3ccccc3[nH]2)c1N
Aliases
BDBM45676 (preferred) 5-azanyl-4-(1H-benzimidazol-2-yl)-1-[1-(3-bicyclo[2.2.1]heptanyl)ethyl]-2H-pyrrol-3-one (source_name) BDBM45676 (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:BDBM45676 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45676 Open - 10.7270/Q21G0JQS
PubChem CID91896664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC2CCC1C2)n1cc(O)c(-c2nc3ccccc3[nH]2)c1N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002806/BDB002806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002806/BDB002806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002806/BDB002806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002806/BDB002806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002806/BDB002806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45676 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1