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BDBM519124

E3L021983
Internal ID: BDB021983
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021983/BDB021983.sdf
Basic Properties
Compound ID
E3L021983
Internal ID
BDB021983
Molecular formula
C20H23N3O2
Molecular weight
337.423000
Exact mass
337.179027
XLogP
3.4213
TPSA
61.4400
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
IC50 > 73197.00000000 nM
1 activity record(s) imported
InChIKey
FRADKOXDOTZTTM-UHFFFAOYSA-N
SMILES
Cc1cccc(NC(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1
Aliases
BDBM519124 (preferred) 1-(3-Methylphenyl)-3-[1-(phenylcarbonyl)piperidin-4-yl]urea (source_name) BDBM519124 (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:BDBM519124 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519124 Open - 10.7270/Q2736V2B
PubChem CID27870333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(NC(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021983/BDB021983.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021983/BDB021983.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021983/BDB021983.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021983/BDB021983.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021983/BDB021983.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519124 IC50 >73197 nM Low DOI: 10.7270/Q2736V2B 1