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n-Methylcinnamamide

E3L064766
Internal ID: BDB064766
Activity data available Local docking-ready structure
Dock with Q96FA3
Structure
/e3_file/ligand_db/generated/BDB064766/BDB064766.sdf
Basic Properties
Compound ID
E3L064766
Internal ID
BDB064766
Molecular formula
C10H11NO
Molecular weight
161.204000
Exact mass
161.084064
XLogP
1.4458
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
2
Heavy atoms / rings
12 / 1
Activity summary
Kd unknown 211900.00000000 nM
1 activity record(s) imported
InChIKey
JNXLTSSPACJLEG-BQYQJAHWSA-N
SMILES
CNC(=O)/C=C/c1ccccc1
Aliases
BDBM50638713 (preferred) n-Methylcinnamamide (source_name) BDBM50638713 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96FA3 PELI1;PRISM
E3 ubiquitin-protein ligase pellino homolog 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50638713 medium
; target=E3 ubiquitin-protein ligase pellino homolog 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638713 Open - 10.7270/Q2Z60TP8 PMID: 38150964
PubChem CID6039989 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)/C=C/c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064766/BDB064766.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064766/BDB064766.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064766/BDB064766.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064766/BDB064766.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064766/BDB064766.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase pellino homolog 1
Q96FA3
E3 ligase component 		BindingDB:BDBM50638713 Kd 211900 nM Low DOI: 10.7270/Q2Z60TP8
PMID: 38150964 		1