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BDBM50245234

E3L049675
Internal ID: BDB049675
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049675/BDB049675.sdf
Basic Properties
Compound ID
E3L049675
Internal ID
BDB049675
Molecular formula
C28H29F4N3O2
Molecular weight
515.551000
Exact mass
515.219590
XLogP
6.5518
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 25000.00000000 nM
2 activity record(s) imported
InChIKey
BPGPPMHIOMZCAD-UHFFFAOYSA-N
SMILES
COc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
Aliases
BDBM50245234 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]urea (source_name) BDBM50245234 (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:BDBM50245234 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245234 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711185 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049675/BDB049675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049675/BDB049675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049675/BDB049675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049675/BDB049675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049675/BDB049675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245234 IC50 >25000 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245234 IC50 >25342 nM Low DOI: 10.7270/Q2736V2B 1