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BDBM45714

E3L002844
Internal ID: BDB002844
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002844/BDB002844.sdf
Basic Properties
Compound ID
E3L002844
Internal ID
BDB002844
Molecular formula
C14H14ClNO4
Molecular weight
295.722000
Exact mass
295.061136
XLogP
2.5571
TPSA
68.5300
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KSHXYSCRQMFKFW-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O
Aliases
BDBM45714 (preferred) (3Z)-6-chloro-3-[ethoxy(hydroxy)methylidene]-1-ethylquinoline-2,4-dione (source_name) BDBM45714 (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:BDBM45714 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45714 Open - 10.7270/Q21G0JQS
PubChem CID54682077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(O)c2cc(Cl)ccc2n(CC)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002844/BDB002844.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002844/BDB002844.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002844/BDB002844.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002844/BDB002844.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002844/BDB002844.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45714 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1