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BDBM519193

E3L022051
Internal ID: BDB022051
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022051/BDB022051.sdf
Basic Properties
Compound ID
E3L022051
Internal ID
BDB022051
Molecular formula
C25H31N3O3
Molecular weight
421.541000
Exact mass
421.236542
XLogP
4.6971
TPSA
61.8800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
LXJSJCVSUHSBMD-UHFFFAOYSA-N
SMILES
CCc1cccc(NC(=O)C2CCN(C(=O)N3CC(CC)Oc4ccccc43)CC2)c1
Aliases
BDBM519193 (preferred) 1-(2-Ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-ethylphenyl)piperidine-4-carboxamide (source_name) BDBM519193 (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:BDBM519193 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519193 Open - 10.7270/Q2736V2B
PubChem CID22521654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cccc(NC(=O)C2CCN(C(=O)N3CC(CC)Oc4ccccc43)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022051/BDB022051.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022051/BDB022051.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022051/BDB022051.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022051/BDB022051.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022051/BDB022051.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519193 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1