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BDBM518822

E3L021743
Internal ID: BDB021743
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021743/BDB021743.sdf
Basic Properties
Compound ID
E3L021743
Internal ID
BDB021743
Molecular formula
C26H31F4N3O
Molecular weight
477.546000
Exact mass
477.240325
XLogP
6.5316
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 143.00000000 nM
1 activity record(s) imported
InChIKey
ZNEPJILKWJTNEQ-UHFFFAOYSA-N
SMILES
CC(C1CCC1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
Aliases
BDBM518822 (preferred) 1-Benzyl-1-[1-(1-cyclobutylethyl)piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518822 (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:BDBM518822 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518822 Open - 10.7270/Q2736V2B
PubChem CID126711336 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CCC1)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021743/BDB021743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021743/BDB021743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021743/BDB021743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021743/BDB021743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021743/BDB021743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518822 IC50 143 nM Moderate DOI: 10.7270/Q2736V2B 1