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BDBM45621

E3L002751
Internal ID: BDB002751
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002751/BDB002751.sdf
Basic Properties
Compound ID
E3L002751
Internal ID
BDB002751
Molecular formula
C15H14Cl3N3O2
Molecular weight
374.655000
Exact mass
373.015160
XLogP
3.6284
TPSA
63.2500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
RNAJHUVHXWGWQR-UHFFFAOYSA-N
SMILES
COc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1
Aliases
BDBM45621 (preferred) N-[2,2,2-trichloro-1-(4-methoxyanilino)ethyl]pyridine-3-carboxamide (source_name) BDBM45621 (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:BDBM45621 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45621 Open - 10.7270/Q21G0JQS
PubChem CID3092421 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002751/BDB002751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002751/BDB002751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002751/BDB002751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002751/BDB002751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002751/BDB002751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45621 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1