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BDBM45433

E3L002564
Internal ID: BDB002564
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002564/BDB002564.sdf
Basic Properties
Compound ID
E3L002564
Internal ID
BDB002564
Molecular formula
C13H23NO
Molecular weight
209.333000
Exact mass
209.177964
XLogP
4.6142
TPSA
29.4300
HBA / HBD
2 / 0
Rotatable bonds
7
Heavy atoms / rings
15 / 0
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XHWQOAFLRYMXEK-UHFFFAOYSA-N
SMILES
CC(C)=CCCC(C)=CCCC(C)N=O
Aliases
BDBM45433 (preferred) BDBM45433 (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:BDBM45433 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45433 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)=CCCC(C)=CCCC(C)N=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002564/BDB002564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002564/BDB002564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002564/BDB002564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002564/BDB002564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002564/BDB002564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45433 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1