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BDBM519166

E3L022025
Internal ID: BDB022025
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022025/BDB022025.sdf
Basic Properties
Compound ID
E3L022025
Internal ID
BDB022025
Molecular formula
C20H17BrClF3N2O2
Molecular weight
489.719000
Exact mass
488.011402
XLogP
5.6122
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
PTYHHILIVYURLH-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1
Aliases
BDBM519166 (preferred) 1-(4-bromobenzoyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (source_name) BDBM519166 (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:BDBM519166 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519166 Open - 10.7270/Q2736V2B
PubChem CID1315349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022025/BDB022025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022025/BDB022025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022025/BDB022025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022025/BDB022025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022025/BDB022025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519166 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1