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BDBM45682

E3L002812
Internal ID: BDB002812
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002812/BDB002812.sdf
Basic Properties
Compound ID
E3L002812
Internal ID
BDB002812
Molecular formula
C17H17N3O5
Molecular weight
343.339000
Exact mass
343.116821
XLogP
1.3747
TPSA
120.6100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
APKVTBBQYOYTSN-UHFFFAOYSA-N
SMILES
CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1
Aliases
BDBM45682 (preferred) [2-(4-Carbamoylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (source_name) BDBM45682 (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:BDBM45682 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45682 Open - 10.7270/Q21G0JQS
PubChem CID2363932 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002812/BDB002812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002812/BDB002812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002812/BDB002812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002812/BDB002812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002812/BDB002812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45682 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1