< Back to small molecule database

BDBM518908

E3L021801
Internal ID: BDB021801
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021801/BDB021801.sdf
Basic Properties
Compound ID
E3L021801
Internal ID
BDB021801
Molecular formula
C29H29F4N5O
Molecular weight
539.577000
Exact mass
539.230823
XLogP
6.4299
TPSA
53.4000
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 20204.00000000 nM
1 activity record(s) imported
InChIKey
FYBKRKGFVALGBB-UHFFFAOYSA-N
SMILES
Cn1c(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)nc2ccccc21
Aliases
BDBM518908 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]urea (source_name) BDBM518908 (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:BDBM518908 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518908 Open - 10.7270/Q2736V2B
PubChem CID126711522 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)nc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021801/BDB021801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021801/BDB021801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021801/BDB021801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021801/BDB021801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021801/BDB021801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518908 IC50 >20204 nM Low DOI: 10.7270/Q2736V2B 1