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BDBM519142

E3L022001
Internal ID: BDB022001
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022001/BDB022001.sdf
Basic Properties
Compound ID
E3L022001
Internal ID
BDB022001
Molecular formula
C21H24N2O2S
Molecular weight
368.502000
Exact mass
368.155849
XLogP
4.2078
TPSA
49.4100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 30078.00000000 nM
1 activity record(s) imported
InChIKey
ODNARQGSUWBZTR-UHFFFAOYSA-N
SMILES
CSc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1
Aliases
BDBM519142 (preferred) 1-(2-methylbenzoyl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide (source_name) BDBM519142 (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:BDBM519142 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519142 Open - 10.7270/Q2736V2B
PubChem CID4219434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cccc(NC(=O)C2CCN(C(=O)c3ccccc3C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022001/BDB022001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022001/BDB022001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022001/BDB022001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022001/BDB022001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022001/BDB022001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519142 IC50 30078 nM Low DOI: 10.7270/Q2736V2B 1