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BDBM519107

E3L021967
Internal ID: BDB021967
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021967/BDB021967.sdf
Basic Properties
Compound ID
E3L021967
Internal ID
BDB021967
Molecular formula
C25H28FN3O2
Molecular weight
421.516000
Exact mass
421.216555
XLogP
5.4258
TPSA
48.7200
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
ONHUUVZRKXHXAQ-UHFFFAOYSA-N
SMILES
Cc1ccc(CN(C(=O)Nc2ccccc2F)C2CCN(Cc3ccccc3)CC2)o1
Aliases
BDBM519107 (preferred) 3-(1-Benzylpiperidin-4-YL)-1-(2-fluorophenyl)-3-[(5-methylfuran-2-YL)methyl]urea (source_name) BDBM519107 (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:BDBM519107 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519107 Open - 10.7270/Q2736V2B
PubChem CID20908160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN(C(=O)Nc2ccccc2F)C2CCN(Cc3ccccc3)CC2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021967/BDB021967.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021967/BDB021967.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021967/BDB021967.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021967/BDB021967.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021967/BDB021967.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519107 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1