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BDBM50245209

E3L049658
Internal ID: BDB049658
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049658/BDB049658.sdf
Basic Properties
Compound ID
E3L049658
Internal ID
BDB049658
Molecular formula
C30H30F4N4O
Molecular weight
538.589000
Exact mass
538.235574
XLogP
7.0349
TPSA
40.5100
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 > 20761.00000000 nM
2 activity record(s) imported
InChIKey
CIXQTOCJDQFIDM-UHFFFAOYSA-N
SMILES
Cn1ccc2cc(CN3CCC(N(Cc4ccccc4)C(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)ccc21
Aliases
BDBM50245209 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(1-methylindol-5-yl)methyl]piperidin-4-yl]urea (source_name) BDBM50245209 (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:BDBM50245209 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245209 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2cc(CN3CCC(N(Cc4ccccc4)C(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049658/BDB049658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049658/BDB049658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049658/BDB049658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049658/BDB049658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049658/BDB049658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245209 IC50 >21000 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245209 IC50 >20761 nM Low DOI: 10.7270/Q2736V2B 1