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BDBM50245213

E3L049662
Internal ID: BDB049662
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049662/BDB049662.sdf
Basic Properties
Compound ID
E3L049662
Internal ID
BDB049662
Molecular formula
C23H29F2N3O
Molecular weight
401.501000
Exact mass
401.227869
XLogP
5.2634
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 4265.00000000 nM
2 activity record(s) imported
InChIKey
ZIPLARAAYQQKNP-UHFFFAOYSA-N
SMILES
CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(F)c2)CC1
Aliases
BDBM50245213 (preferred) 1-Benzyl-1-(1-butylpiperidin-4-yl)-3-(3,5-difluorophenyl)urea (source_name) BDBM50245213 (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:BDBM50245213 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245213 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049662/BDB049662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049662/BDB049662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049662/BDB049662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049662/BDB049662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049662/BDB049662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245213 IC50 4270 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245213 IC50 4265 nM Low DOI: 10.7270/Q2736V2B 1