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BDBM518907

E3L021800
Internal ID: BDB021800
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021800/BDB021800.sdf
Basic Properties
Compound ID
E3L021800
Internal ID
BDB021800
Molecular formula
C31H34F4N4O
Molecular weight
554.632000
Exact mass
554.266875
XLogP
7.1434
TPSA
38.8200
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 > 19378.00000000 nM
1 activity record(s) imported
InChIKey
MFOFYYYGZSXDOC-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cccc(N3CCCC3)c2)CC1
Aliases
BDBM518907 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(3-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]urea (source_name) BDBM518907 (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:BDBM518907 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518907 Open - 10.7270/Q2736V2B
PubChem CID126711380 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(Cc2cccc(N3CCCC3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021800/BDB021800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021800/BDB021800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021800/BDB021800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021800/BDB021800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021800/BDB021800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518907 IC50 >19378 nM Low DOI: 10.7270/Q2736V2B 1