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BDBM45564

E3L002694
Internal ID: BDB002694
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002694/BDB002694.sdf
Basic Properties
Compound ID
E3L002694
Internal ID
BDB002694
Molecular formula
C16H10ClNO3S
Molecular weight
331.780000
Exact mass
331.006992
XLogP
3.9894
TPSA
56.2600
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NAPVNPJPRRIBFO-UHFFFAOYSA-N
SMILES
O=C(OCC(=O)c1ccc(Cl)s1)c1ccc2ccccc2n1
Aliases
BDBM45564 (preferred) [2-(5-Chlorothiophen-2-yl)-2-oxoethyl] quinoline-2-carboxylate (source_name) BDBM45564 (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:BDBM45564 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45564 Open - 10.7270/Q21G0JQS
PubChem CID2430272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(OCC(=O)c1ccc(Cl)s1)c1ccc2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002694/BDB002694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002694/BDB002694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002694/BDB002694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002694/BDB002694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002694/BDB002694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45564 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1