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BDBM50460826

E3L057062
Internal ID: BDB057062
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057062/BDB057062.sdf
Basic Properties
Compound ID
E3L057062
Internal ID
BDB057062
Molecular formula
C26H34F3N3O
Molecular weight
461.572000
Exact mass
461.265397
XLogP
6.7842
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 1100.00000000 nM
3 activity record(s) imported
InChIKey
PTDVTLRPIVOTLD-UHFFFAOYSA-N
SMILES
CCCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM50460826 (preferred) 1-Benzyl-1-(1-hexylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460826 (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:BDBM50460826 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460826 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126711697 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057062/BDB057062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057062/BDB057062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057062/BDB057062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057062/BDB057062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057062/BDB057062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460826 IC50 1100 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460826 IC50 1347 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460826 IC50 1300 nM Low DOI: 10.7270/Q2736V2B 1