< Back to small molecule database

US12409171, Name RG-0014168

E3L041014
Internal ID: BDB041014
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041014/BDB041014.sdf
Basic Properties
Compound ID
E3L041014
Internal ID
BDB041014
Molecular formula
C29H26F2N4O2
Molecular weight
500.549000
Exact mass
500.202383
XLogP
5.0643
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 1690.00000000 nM
1 activity record(s) imported
InChIKey
ZWUBPPVTQJTVSY-UIOOFZCWSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2ccc(F)c(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM768565 (preferred) US12409171, Name RG-0014168 (source_name) BDBM768565 (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:BDBM768565 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768565 Open - 10.7270/Q2MW2NXW
PubChem CID155424535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2ccc(F)c(C)c2)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041014/BDB041014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041014/BDB041014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041014/BDB041014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041014/BDB041014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041014/BDB041014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768565 EC50 1690 nM Low DOI: 10.7270/Q2MW2NXW 1