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BDBM45699

E3L002829
Internal ID: BDB002829
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002829/BDB002829.sdf
Basic Properties
Compound ID
E3L002829
Internal ID
BDB002829
Molecular formula
C17H15ClN2O2
Molecular weight
314.772000
Exact mass
314.082205
XLogP
3.3316
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MNHKYILFRYVHFG-UHFFFAOYSA-N
SMILES
O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1
Aliases
BDBM45699 (preferred) N-(2-chlorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (source_name) BDBM45699 (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:BDBM45699 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45699 Open - 10.7270/Q21G0JQS
PubChem CID3436530 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002829/BDB002829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002829/BDB002829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002829/BDB002829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002829/BDB002829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002829/BDB002829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45699 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1