< Back to small molecule database

BDBM518757

E3L021708
Internal ID: BDB021708
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021708/BDB021708.sdf
Basic Properties
Compound ID
E3L021708
Internal ID
BDB021708
Molecular formula
C24H30F4N4O
Molecular weight
466.523000
Exact mass
466.235574
XLogP
5.9266
TPSA
48.4700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 303.00000000 nM
1 activity record(s) imported
InChIKey
ZEIPSIYAHMPQSJ-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2cccnc2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
Aliases
BDBM518757 (preferred) 3-[4-Fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)-1-(pyridin-3-ylmethyl)urea (source_name) BDBM518757 (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:BDBM518757 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518757 Open - 10.7270/Q2736V2B
PubChem CID126711319 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2cccnc2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021708/BDB021708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021708/BDB021708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021708/BDB021708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021708/BDB021708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021708/BDB021708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518757 IC50 303 nM Moderate DOI: 10.7270/Q2736V2B 1