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BDBM45557

E3L002687
Internal ID: BDB002687
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002687/BDB002687.sdf
Basic Properties
Compound ID
E3L002687
Internal ID
BDB002687
Molecular formula
C17H12N2O4
Molecular weight
308.293000
Exact mass
308.079707
XLogP
2.3808
TPSA
89.2800
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 5227.00000000 nM
1 activity record(s) imported
InChIKey
INJPSDSANLQOJT-JLHYYAGUSA-N
SMILES
COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
Aliases
BDBM45557 (preferred) [4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (source_name) BDBM45557 (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:BDBM45557 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45557 Open - 10.7270/Q21G0JQS
PubChem CID2312307 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002687/BDB002687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002687/BDB002687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002687/BDB002687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002687/BDB002687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002687/BDB002687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45557 IC50 5227 nM Low DOI: 10.7270/Q21G0JQS 1