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BDBM50460806

E3L057042
Internal ID: BDB057042
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057042/BDB057042.sdf
Basic Properties
Compound ID
E3L057042
Internal ID
BDB057042
Molecular formula
C24H30F3N3O3S
Molecular weight
497.583000
Exact mass
497.195997
XLogP
5.3338
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 140.00000000 nM
3 activity record(s) imported
InChIKey
NJCOZXHFRXDUMD-UHFFFAOYSA-N
SMILES
CCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM50460806 (preferred) 1-Benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460806 (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:BDBM50460806 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460806 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126711724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCS(=O)(=O)N1CCC(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/BDB057042/BDB057042.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057042/BDB057042.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057042/BDB057042.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057042/BDB057042.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057042/BDB057042.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460806 IC50 1028 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460806 IC50 140 nM Moderate DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460806 IC50 840 nM Moderate DOI: 10.7270/Q2736V2B 1