< Back to small molecule database

BDBM519173

E3L022031
Internal ID: BDB022031
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022031/BDB022031.sdf
Basic Properties
Compound ID
E3L022031
Internal ID
BDB022031
Molecular formula
C20H20F2N2O2
Molecular weight
358.388000
Exact mass
358.149284
XLogP
3.7641
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
UDNMGKFPFPFCTF-UHFFFAOYSA-N
SMILES
Cc1ccccc1C(=O)N1CCC(C(=O)Nc2c(F)cccc2F)CC1
Aliases
BDBM519173 (preferred) N-(2,6-difluorophenyl)-1-(2-methylbenzoyl)-4-piperidinecarboxamide (source_name) BDBM519173 (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:BDBM519173 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519173 Open - 10.7270/Q2736V2B
PubChem CID1278535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1C(=O)N1CCC(C(=O)Nc2c(F)cccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022031/BDB022031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022031/BDB022031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022031/BDB022031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022031/BDB022031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022031/BDB022031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519173 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1