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BDBM519038

E3L021903
Internal ID: BDB021903
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021903/BDB021903.sdf
Basic Properties
Compound ID
E3L021903
Internal ID
BDB021903
Molecular formula
C17H24N6O
Molecular weight
328.420000
Exact mass
328.201159
XLogP
1.9096
TPSA
75.0800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 16296.00000000 nM
1 activity record(s) imported
InChIKey
CCPUOVQEBPSTFM-UHFFFAOYSA-N
SMILES
Cc1nc(NC(=O)NC2CCN(Cc3ccccc3)CC2)nn1C
Aliases
BDBM519038 (preferred) N-(1-benzylpiperidin-4-yl)-N'-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)urea (source_name) BDBM519038 (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:BDBM519038 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519038 Open - 10.7270/Q2736V2B
PubChem CID46983882 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(NC(=O)NC2CCN(Cc3ccccc3)CC2)nn1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021903/BDB021903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021903/BDB021903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021903/BDB021903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021903/BDB021903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021903/BDB021903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519038 IC50 >16296 nM Low DOI: 10.7270/Q2736V2B 1