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BDBM50245206

E3L049655
Internal ID: BDB049655
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049655/BDB049655.sdf
Basic Properties
Compound ID
E3L049655
Internal ID
BDB049655
Molecular formula
C28H26F4N4OS
Molecular weight
542.602000
Exact mass
542.176345
XLogP
7.1529
TPSA
48.4700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 25000.00000000 nM
2 activity record(s) imported
InChIKey
UGEULLSDLPSYBU-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1
Aliases
BDBM50245206 (preferred) 1-[1-(1,3-Benzothiazol-2-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM50245206 (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:BDBM50245206 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245206 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2nc3ccccc3s2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049655/BDB049655.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049655/BDB049655.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049655/BDB049655.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049655/BDB049655.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049655/BDB049655.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245206 IC50 >25000 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245206 IC50 >25239 nM Low DOI: 10.7270/Q2736V2B 1