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BDBM50245175

E3L049651
Internal ID: BDB049651
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049651/BDB049651.sdf
Basic Properties
Compound ID
E3L049651
Internal ID
BDB049651
Molecular formula
C26H27F4N3O2
Molecular weight
489.513000
Exact mass
489.203940
XLogP
6.4446
TPSA
48.7200
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 24000.00000000 nM
2 activity record(s) imported
InChIKey
WUUFRHDGMGOLPE-UHFFFAOYSA-N
SMILES
Cc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)o1
Aliases
BDBM50245175 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]urea (source_name) BDBM50245175 (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:BDBM50245175 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245175 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049651/BDB049651.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049651/BDB049651.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049651/BDB049651.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049651/BDB049651.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049651/BDB049651.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245175 IC50 >24233 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245175 IC50 >24000 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1