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BDBM45678

E3L002808
Internal ID: BDB002808
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002808/BDB002808.sdf
Basic Properties
Compound ID
E3L002808
Internal ID
BDB002808
Molecular formula
C17H14N2O4
Molecular weight
310.309000
Exact mass
310.095357
XLogP
2.3976
TPSA
81.4300
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PCOMOZFNQLODPV-UHFFFAOYSA-N
SMILES
CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
Aliases
BDBM45678 (preferred) [2-(Methylamino)-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate (source_name) BDBM45678 (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:BDBM45678 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45678 Open - 10.7270/Q21G0JQS
PubChem CID4875638 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002808/BDB002808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002808/BDB002808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002808/BDB002808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002808/BDB002808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002808/BDB002808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45678 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1