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BDBM33849

E3L001812
Internal ID: BDB001812
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001812/BDB001812.sdf
Basic Properties
Compound ID
E3L001812
Internal ID
BDB001812
Molecular formula
C24H25N5O3
Molecular weight
431.496000
Exact mass
431.195740
XLogP
3.5823
TPSA
86.2800
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
NPUJEVDXNHQOFK-UHFFFAOYSA-N
SMILES
COC(c1ccccc1)c1nnc(CCC(=O)N(C)Cc2cccc(-n3cccn3)c2)o1
Aliases
BDBM33849 (preferred) 3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]propanamide (source_name) BDBM33849 (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:BDBM33849 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33849 Open - 10.7270/Q21G0JQS
PubChem CID16191179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(c1ccccc1)c1nnc(CCC(=O)N(C)Cc2cccc(-n3cccn3)c2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001812/BDB001812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001812/BDB001812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001812/BDB001812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001812/BDB001812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001812/BDB001812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33849 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1