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BDBM45577

E3L002707
Internal ID: BDB002707
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002707/BDB002707.sdf
Basic Properties
Compound ID
E3L002707
Internal ID
BDB002707
Molecular formula
C15H18ClFN2O
Molecular weight
296.773000
Exact mass
296.109169
XLogP
2.6564
TPSA
23.5500
HBA / HBD
2 / 0
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WFODIYJKQCZWFD-VOTSOKGWSA-N
SMILES
CCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1
Aliases
BDBM45577 (preferred) 1-[3-(2-Chloro-6-fluorophenyl)acryloyl]-4-ethylpiperazine (source_name) BDBM45577 (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:BDBM45577 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45577 Open - 10.7270/Q21G0JQS
PubChem CID898924 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(C(=O)/C=C/c2c(F)cccc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002707/BDB002707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002707/BDB002707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002707/BDB002707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002707/BDB002707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002707/BDB002707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45577 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1