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BDBM519073

E3L021934
Internal ID: BDB021934
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021934/BDB021934.sdf
Basic Properties
Compound ID
E3L021934
Internal ID
BDB021934
Molecular formula
C16H25N3O2
Molecular weight
291.395000
Exact mass
291.194677
XLogP
2.6895
TPSA
53.6000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
UXGBGWXAKRNWEB-UHFFFAOYSA-N
SMILES
COc1cccc(NC(=O)NC2CCN(C(C)C)CC2)c1
Aliases
BDBM519073 (preferred) 1-(3-Methoxyphenyl)-3-[1-(propan-2-yl)piperidin-4-yl]urea (source_name) BDBM519073 (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:BDBM519073 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519073 Open - 10.7270/Q2736V2B
PubChem CID6468938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(NC(=O)NC2CCN(C(C)C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021934/BDB021934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021934/BDB021934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021934/BDB021934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021934/BDB021934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021934/BDB021934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519073 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1