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BDBM519164

E3L022023
Internal ID: BDB022023
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022023/BDB022023.sdf
Basic Properties
Compound ID
E3L022023
Internal ID
BDB022023
Molecular formula
C19H17BrFN3O3
Molecular weight
434.265000
Exact mass
433.043732
XLogP
4.4770
TPSA
78.8400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
ZIGWZBUBFSFVRK-UHFFFAOYSA-N
SMILES
O=Nc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1
Aliases
BDBM519164 (preferred) N-(4-bromo-2-fluorophenyl)-1-(4-nitrosobenzoyl)piperidine-4-carboxamide (source_name) BDBM519164 (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:BDBM519164 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519164 Open - 10.7270/Q2736V2B
PubChem CID126711564 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=Nc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022023/BDB022023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022023/BDB022023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022023/BDB022023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022023/BDB022023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022023/BDB022023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519164 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1