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BDBM519191

E3L022049
Internal ID: BDB022049
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022049/BDB022049.sdf
Basic Properties
Compound ID
E3L022049
Internal ID
BDB022049
Molecular formula
C24H29N3O4
Molecular weight
423.513000
Exact mass
423.215806
XLogP
4.1433
TPSA
71.1100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
XSKHSMNODWYSAV-UHFFFAOYSA-N
SMILES
CCC1CN(C(=O)N2CCC(C(=O)Nc3cccc(OC)c3)CC2)c2ccccc2O1
Aliases
BDBM519191 (preferred) 1-(2-Ethyl-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-N-(3-methoxyphenyl)piperidine-4-carboxamide (source_name) BDBM519191 (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:BDBM519191 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519191 Open - 10.7270/Q2736V2B
PubChem CID22521623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC1CN(C(=O)N2CCC(C(=O)Nc3cccc(OC)c3)CC2)c2ccccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022049/BDB022049.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022049/BDB022049.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022049/BDB022049.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022049/BDB022049.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022049/BDB022049.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519191 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1