< Back to small molecule database

BDBM519094

E3L021954
Internal ID: BDB021954
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021954/BDB021954.sdf
Basic Properties
Compound ID
E3L021954
Internal ID
BDB021954
Molecular formula
C22H26ClN3O3
Molecular weight
415.921000
Exact mass
415.166269
XLogP
4.3936
TPSA
61.8800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
SCNRFAPYMDVHJO-UHFFFAOYSA-N
SMILES
COc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)C2CCN(C(C)=O)CC2)cc1
Aliases
BDBM519094 (preferred) 1-(1-Acetylpiperidin-4-yl)-3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]urea (source_name) BDBM519094 (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:BDBM519094 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519094 Open - 10.7270/Q2736V2B
PubChem CID20908044 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CN(C(=O)Nc2ccc(Cl)cc2)C2CCN(C(C)=O)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021954/BDB021954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021954/BDB021954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021954/BDB021954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021954/BDB021954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021954/BDB021954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519094 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1