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BDBM45614

E3L002744
Internal ID: BDB002744
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002744/BDB002744.sdf
Basic Properties
Compound ID
E3L002744
Internal ID
BDB002744
Molecular formula
C18H22FN5O3
Molecular weight
375.404000
Exact mass
375.170668
XLogP
1.2268
TPSA
90.2100
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
AUMOVYOKIBFUIL-UHFFFAOYSA-N
SMILES
CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)Cn2cnnn2)CC1
Aliases
BDBM45614 (preferred) ethyl 4-(3-fluorobenzyl)-1-(1H-tetrazol-1-ylacetyl)piperidine-4-carboxylate (source_name) BDBM45614 (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:BDBM45614 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45614 Open - 10.7270/Q21G0JQS
PubChem CID16190336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)Cn2cnnn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002744/BDB002744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002744/BDB002744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002744/BDB002744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002744/BDB002744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002744/BDB002744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45614 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1