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BDBM87431

E3L003809
Internal ID: BDB003809
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB003809/BDB003809.sdf
Basic Properties
Compound ID
E3L003809
Internal ID
BDB003809
Molecular formula
C19H21N3O3S
Molecular weight
371.462000
Exact mass
371.130363
XLogP
3.1974
TPSA
78.5100
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
WYBHFUAXFSOQRU-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1
Aliases
BDBM87431 (preferred) N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide (source_name) BDBM87431 (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:BDBM87431 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM87431 Open - 10.7270/Q2736V2B
PubChem CID1081265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003809/BDB003809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003809/BDB003809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003809/BDB003809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003809/BDB003809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003809/BDB003809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM87431 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1