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BDBM40377

E3L002044
Internal ID: BDB002044
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002044/BDB002044.sdf
Basic Properties
Compound ID
E3L002044
Internal ID
BDB002044
Molecular formula
C18H19N3O5
Molecular weight
357.366000
Exact mass
357.132471
XLogP
2.0561
TPSA
92.0900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
XYXNVTIISTWIGZ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1
Aliases
BDBM40377 (preferred) Methyl 2-({[4-(2-furoyl)-1-piperazinyl]carbonyl}amino)benzoate (source_name) BDBM40377 (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:BDBM40377 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40377 Open - 10.7270/Q2BC3WZZ
PubChem CID2207221 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002044/BDB002044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002044/BDB002044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002044/BDB002044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002044/BDB002044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002044/BDB002044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40377 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1