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BDBM45364

E3L002495
Internal ID: BDB002495
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002495/BDB002495.sdf
Basic Properties
Compound ID
E3L002495
Internal ID
BDB002495
Molecular formula
C23H24N4O2
Molecular weight
388.471000
Exact mass
388.189926
XLogP
3.6346
TPSA
57.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IREYBTTUTCTPMN-UHFFFAOYSA-N
SMILES
O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Oc2ccccc2)cc1
Aliases
BDBM45364 (preferred) N-(4-phenoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (source_name) BDBM45364 (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:BDBM45364 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45364 Open - 10.7270/Q21G0JQS
PubChem CID3237037 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCN(c2ccccn2)CC1)Nc1ccc(Oc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002495/BDB002495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002495/BDB002495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002495/BDB002495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002495/BDB002495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002495/BDB002495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45364 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1