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BDBM32888

E3L001677
Internal ID: BDB001677
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001677/BDB001677.sdf
Basic Properties
Compound ID
E3L001677
Internal ID
BDB001677
Molecular formula
C18H15N3O3
Molecular weight
321.336000
Exact mass
321.111341
XLogP
2.3006
TPSA
83.5500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
JDYREAOIIJFTHD-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)NN=Cc2cc3ccccc3[nH]c2=O)cc1
Aliases
BDBM32888 (preferred) 4-methoxy-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide (source_name) BDBM32888 (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:BDBM32888 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32888 Open - 10.7270/Q21G0JQS
PubChem CID766635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)NN=Cc2cc3ccccc3[nH]c2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001677/BDB001677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001677/BDB001677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001677/BDB001677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001677/BDB001677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001677/BDB001677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM32888 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1