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BDBM519127

E3L021986
Internal ID: BDB021986
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021986/BDB021986.sdf
Basic Properties
Compound ID
E3L021986
Internal ID
BDB021986
Molecular formula
C20H19F2N3O4
Molecular weight
403.385000
Exact mass
403.134363
XLogP
3.4344
TPSA
79.9000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 74074.00000000 nM
1 activity record(s) imported
InChIKey
QUOBDYLPCFUBGQ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1CCN(C(=O)c2ccccc2)CC1
Aliases
BDBM519127 (preferred) 1-(1-Benzoylpiperidin-4-yl)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)urea (source_name) BDBM519127 (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:BDBM519127 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519127 Open - 10.7270/Q2736V2B
PubChem CID47016163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2c(c1)OC(F)(F)O2)NC1CCN(C(=O)c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021986/BDB021986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021986/BDB021986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021986/BDB021986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021986/BDB021986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021986/BDB021986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519127 IC50 >74074 nM Low DOI: 10.7270/Q2736V2B 1