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BDBM45707

E3L002837
Internal ID: BDB002837
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002837/BDB002837.sdf
Basic Properties
Compound ID
E3L002837
Internal ID
BDB002837
Molecular formula
C19H16N2O4
Molecular weight
336.347000
Exact mass
336.111007
XLogP
4.0261
TPSA
73.9200
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 2288.00000000 nM
1 activity record(s) imported
InChIKey
FTTVJIBKWZJJQK-UDWIEESQSA-N
SMILES
COc1cccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)c1
Aliases
BDBM45707 (preferred) BDBM45707 (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:BDBM45707 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45707 Open - 10.7270/Q21G0JQS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002837/BDB002837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002837/BDB002837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002837/BDB002837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002837/BDB002837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002837/BDB002837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45707 IC50 2288 nM Low DOI: 10.7270/Q21G0JQS 1