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BDBM519158

E3L022017
Internal ID: BDB022017
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022017/BDB022017.sdf
Basic Properties
Compound ID
E3L022017
Internal ID
BDB022017
Molecular formula
C22H26N2O4
Molecular weight
382.460000
Exact mass
382.189257
XLogP
3.5031
TPSA
67.8700
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
JFZKYTVEXRRENU-UHFFFAOYSA-N
SMILES
COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(OC)c1
Aliases
BDBM519158 (preferred) N-(2,4-dimethoxyphenyl)-1-(2-methylbenzoyl)piperidine-4-carboxamide (source_name) BDBM519158 (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:BDBM519158 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519158 Open - 10.7270/Q2736V2B
PubChem CID2295672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022017/BDB022017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022017/BDB022017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022017/BDB022017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022017/BDB022017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022017/BDB022017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519158 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1