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1-acetyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide

E3L022036
Internal ID: BDB022036
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022036/BDB022036.sdf
Basic Properties
Compound ID
E3L022036
Internal ID
BDB022036
Molecular formula
C16H22N2O2
Molecular weight
274.364000
Exact mass
274.168128
XLogP
2.5004
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
WHYBRQLYVPKCMK-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(C(=O)Nc2cccc(C)c2C)CC1
Aliases
BDBM519178 (preferred) 1-acetyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide (source_name) BDBM519178 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519178 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519178 Open - 10.7270/Q2736V2B
PubChem CID6468151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(C(=O)Nc2cccc(C)c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022036/BDB022036.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022036/BDB022036.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022036/BDB022036.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022036/BDB022036.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022036/BDB022036.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519178 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1