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[2-Oxo-2-(3-phenylpropylamino)ethyl] 4-hydroxybenzoate

E3L001823
Internal ID: BDB001823
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB001823/BDB001823.sdf
Basic Properties
Compound ID
E3L001823
Internal ID
BDB001823
Molecular formula
C18H19NO4
Molecular weight
313.353000
Exact mass
313.131408
XLogP
2.2980
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
23 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DBJJKOLLTRJPDJ-UHFFFAOYSA-N
SMILES
O=C(COC(=O)c1ccc(O)cc1)NCCCc1ccccc1
Aliases
BDBM33924 (preferred) [2-Oxo-2-(3-phenylpropylamino)ethyl] 4-hydroxybenzoate (source_name) BDBM33924 (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:BDBM33924 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33924 Open - 10.7270/Q21G0JQS
PubChem CID2099220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COC(=O)c1ccc(O)cc1)NCCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001823/BDB001823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001823/BDB001823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001823/BDB001823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001823/BDB001823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001823/BDB001823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM33924 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1