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BDBM40913

E3L002085
Internal ID: BDB002085
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002085/BDB002085.sdf
Basic Properties
Compound ID
E3L002085
Internal ID
BDB002085
Molecular formula
C20H17FN2O3
Molecular weight
352.365000
Exact mass
352.122321
XLogP
3.5179
TPSA
64.3600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 3607.00000000 nM
1 activity record(s) imported
InChIKey
YYUWGYKGKYKEOC-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCc1c(C(=O)NCc3ccc(F)cc3)noc1-2
Aliases
BDBM40913 (preferred) N-[(4-fluorophenyl)methyl]-7-methoxy-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide (source_name) BDBM40913 (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:BDBM40913 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40913 Open - 10.7270/Q21G0JQS
PubChem CID5308666 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCc1c(C(=O)NCc3ccc(F)cc3)noc1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002085/BDB002085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002085/BDB002085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002085/BDB002085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002085/BDB002085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002085/BDB002085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40913 IC50 3607 nM Low DOI: 10.7270/Q21G0JQS 1