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N-(pentan-2-yl)-2-phenylacetamide

E3L002762
Internal ID: BDB002762
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002762/BDB002762.sdf
Basic Properties
Compound ID
E3L002762
Internal ID
BDB002762
Molecular formula
C13H19NO
Molecular weight
205.301000
Exact mass
205.146664
XLogP
2.5339
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
5
Heavy atoms / rings
15 / 1
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
USEXPDQDHPXYDI-UHFFFAOYSA-N
SMILES
CCCC(C)NC(=O)Cc1ccccc1
Aliases
BDBM45632 (preferred) N-(pentan-2-yl)-2-phenylacetamide (source_name) BDBM45632 (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:BDBM45632 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45632 Open - 10.7270/Q21G0JQS
PubChem CID2886843 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)NC(=O)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002762/BDB002762.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002762/BDB002762.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002762/BDB002762.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002762/BDB002762.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002762/BDB002762.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45632 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1