< Back to small molecule database

BDBM518830

E3L021750
Internal ID: BDB021750
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021750/BDB021750.sdf
Basic Properties
Compound ID
E3L021750
Internal ID
BDB021750
Molecular formula
C28H35F4N3O
Molecular weight
505.600000
Exact mass
505.271626
XLogP
7.3118
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 1771.00000000 nM
1 activity record(s) imported
InChIKey
XXVMIBLTSRGXGW-UHFFFAOYSA-N
SMILES
CC(C1CCCCC1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
Aliases
BDBM518830 (preferred) 1-Benzyl-1-[1-(1-cyclohexylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518830 (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:BDBM518830 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518830 Open - 10.7270/Q2736V2B
PubChem CID126711510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CCCCC1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021750/BDB021750.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021750/BDB021750.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021750/BDB021750.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021750/BDB021750.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021750/BDB021750.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518830 IC50 1771 nM Low DOI: 10.7270/Q2736V2B 1