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BDBM518967

E3L021845
Internal ID: BDB021845
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021845/BDB021845.sdf
Basic Properties
Compound ID
E3L021845
Internal ID
BDB021845
Molecular formula
C23H29F3N4O
Molecular weight
434.506000
Exact mass
434.229346
XLogP
5.3990
TPSA
48.4700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 63378.00000000 nM
1 activity record(s) imported
InChIKey
CLQBKVZRHWAIKX-UHFFFAOYSA-N
SMILES
CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cncc(C(F)(F)F)c2)CC1
Aliases
BDBM518967 (preferred) 1-Benzyl-1-(1-butylpiperidin-4-yl)-3-[5-(trifluoromethyl)pyridin-3-yl]urea (source_name) BDBM518967 (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:BDBM518967 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518967 Open - 10.7270/Q2736V2B
PubChem CID126711389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cncc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021845/BDB021845.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021845/BDB021845.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021845/BDB021845.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021845/BDB021845.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021845/BDB021845.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518967 IC50 >63378 nM Low DOI: 10.7270/Q2736V2B 1