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BDBM40400

E3L002067
Internal ID: BDB002067
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002067/BDB002067.sdf
Basic Properties
Compound ID
E3L002067
Internal ID
BDB002067
Molecular formula
C22H23NO5
Molecular weight
381.428000
Exact mass
381.157623
XLogP
3.5186
TPSA
72.1400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
PHQWMFMQIDLFFL-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)c2c(C)oc3ccc(O)c(CN4CCOCC4)c23)cc1
Aliases
BDBM40400 (preferred) [5-Hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-(4-methoxyphenyl)methanone (source_name) BDBM40400 (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:BDBM40400 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40400 Open - 10.7270/Q2BC3WZZ
PubChem CID1377475 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)c2c(C)oc3ccc(O)c(CN4CCOCC4)c23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002067/BDB002067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002067/BDB002067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002067/BDB002067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002067/BDB002067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002067/BDB002067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40400 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1