< Back to small molecule database

BDBM519148

E3L022007
Internal ID: BDB022007
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022007/BDB022007.sdf
Basic Properties
Compound ID
E3L022007
Internal ID
BDB022007
Molecular formula
C22H26N2O5
Molecular weight
398.459000
Exact mass
398.184172
XLogP
3.2033
TPSA
77.1000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 48716.00000000 nM
1 activity record(s) imported
InChIKey
DXNVKFUTXYVUFE-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)cc1
Aliases
BDBM519148 (preferred) N-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide (source_name) BDBM519148 (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:BDBM519148 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519148 Open - 10.7270/Q2736V2B
PubChem CID2294789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCC(C(=O)Nc3cc(OC)ccc3OC)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022007/BDB022007.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022007/BDB022007.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022007/BDB022007.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022007/BDB022007.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022007/BDB022007.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519148 IC50 >48716 nM Low DOI: 10.7270/Q2736V2B 1