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BDBM45674

E3L002804
Internal ID: BDB002804
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002804/BDB002804.sdf
Basic Properties
Compound ID
E3L002804
Internal ID
BDB002804
Molecular formula
C18H15N3O4
Molecular weight
337.335000
Exact mass
337.106256
XLogP
2.0062
TPSA
103.7800
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
WZBQYQBUYAHOBC-UHFFFAOYSA-N
SMILES
COc1ccc(O)c(C=NNC(=O)c2cc(=O)[nH]c3ccccc23)c1
Aliases
BDBM45674 (preferred) N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-oxo-1H-quinoline-4-carboxamide (source_name) BDBM45674 (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:BDBM45674 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45674 Open - 10.7270/Q21G0JQS
PubChem CID2315351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(O)c(C=NNC(=O)c2cc(=O)[nH]c3ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002804/BDB002804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002804/BDB002804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002804/BDB002804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002804/BDB002804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002804/BDB002804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45674 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1