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BDBM519190

E3L022048
Internal ID: BDB022048
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022048/BDB022048.sdf
Basic Properties
Compound ID
E3L022048
Internal ID
BDB022048
Molecular formula
C22H25N3O4
Molecular weight
395.459000
Exact mass
395.184506
XLogP
3.3647
TPSA
71.1100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
JELOOPHEMSWBLO-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1
Aliases
BDBM519190 (preferred) 1-(3,4-Dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide (source_name) BDBM519190 (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:BDBM519190 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519190 Open - 10.7270/Q2736V2B
PubChem CID16018137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)C2CCN(C(=O)N3CCOc4ccccc43)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022048/BDB022048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022048/BDB022048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022048/BDB022048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022048/BDB022048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022048/BDB022048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519190 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1