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BDBM519015

E3L021883
Internal ID: BDB021883
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021883/BDB021883.sdf
Basic Properties
Compound ID
E3L021883
Internal ID
BDB021883
Molecular formula
C20H26BrN3O2
Molecular weight
420.351000
Exact mass
419.120839
XLogP
4.8689
TPSA
48.7200
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
NXSZDBRERKVQGY-UHFFFAOYSA-N
SMILES
CCN1CCC(N(Cc2ccco2)C(=O)Nc2ccc(Br)c(C)c2)CC1
Aliases
BDBM519015 (preferred) 1-(4-Bromo-3-methylphenyl)-3-(1-ethylpiperidin-4-YL)-3-[(furan-2-YL)methyl]urea (source_name) BDBM519015 (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:BDBM519015 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519015 Open - 10.7270/Q2736V2B
PubChem CID20908039 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCC(N(Cc2ccco2)C(=O)Nc2ccc(Br)c(C)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021883/BDB021883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021883/BDB021883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021883/BDB021883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021883/BDB021883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021883/BDB021883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519015 IC50 3000 nM Low DOI: 10.7270/Q2736V2B 1