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BDBM519018

E3L021886
Internal ID: BDB021886
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021886/BDB021886.sdf
Basic Properties
Compound ID
E3L021886
Internal ID
BDB021886
Molecular formula
C27H29F3N4O
Molecular weight
482.550000
Exact mass
482.229346
XLogP
6.1075
TPSA
48.4700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 5638.00000000 nM
1 activity record(s) imported
InChIKey
FYLSOBHKGZCZNN-UHFFFAOYSA-N
SMILES
Cc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(Cc3ccccc3)CC2)n1
Aliases
BDBM519018 (preferred) N-(1-benzyl-4-piperidyl)-N-[(6-methyl-2-pyridyl)methyl]-N'-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM519018 (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:BDBM519018 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519018 Open - 10.7270/Q2736V2B
PubChem CID45934735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(Cc3ccccc3)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021886/BDB021886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021886/BDB021886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021886/BDB021886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021886/BDB021886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021886/BDB021886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519018 IC50 5638 nM Low DOI: 10.7270/Q2736V2B 1