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BDBM518805

E3L021730
Internal ID: BDB021730
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021730/BDB021730.sdf
Basic Properties
Compound ID
E3L021730
Internal ID
BDB021730
Molecular formula
C25H31ClF3N3O
Molecular weight
481.990000
Exact mass
481.210775
XLogP
7.0459
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 1597.00000000 nM
1 activity record(s) imported
InChIKey
PJWAIFCUFVNLHJ-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1
Aliases
BDBM518805 (preferred) 1-Benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (source_name) BDBM518805 (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:BDBM518805 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518805 Open - 10.7270/Q2736V2B
PubChem CID126711696 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021730/BDB021730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021730/BDB021730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021730/BDB021730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021730/BDB021730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021730/BDB021730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518805 IC50 1597 nM Low DOI: 10.7270/Q2736V2B 1