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BDBM518935

E3L021818
Internal ID: BDB021818
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021818/BDB021818.sdf
Basic Properties
Compound ID
E3L021818
Internal ID
BDB021818
Molecular formula
C28H26F4N4O
Molecular weight
510.535000
Exact mass
510.204274
XLogP
6.4149
TPSA
59.3700
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 28664.00000000 nM
1 activity record(s) imported
InChIKey
DTOFVQZYBMWVDL-UHFFFAOYSA-N
SMILES
N#Cc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1
Aliases
BDBM518935 (preferred) 1-Benzyl-1-[1-[(3-cyanophenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518935 (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:BDBM518935 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518935 Open - 10.7270/Q2736V2B
PubChem CID126711162 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1cccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021818/BDB021818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021818/BDB021818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021818/BDB021818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021818/BDB021818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021818/BDB021818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518935 IC50 >28664 nM Low DOI: 10.7270/Q2736V2B 1