< Back to small molecule database

US12409171, Name RG-0014155

E3L041001
Internal ID: BDB041001
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041001/BDB041001.sdf
Basic Properties
Compound ID
E3L041001
Internal ID
BDB041001
Molecular formula
C39H39F4N7O4S
Molecular weight
777.845000
Exact mass
777.272037
XLogP
5.6692
TPSA
137.4600
HBA / HBD
6 / 4
Rotatable bonds
12
Heavy atoms / rings
55 / 7
Activity summary
EC50 unknown 123.00000000 nM
1 activity record(s) imported
InChIKey
AWDKXZPCOINKKY-DKVLEQDCSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn(-c3ccccc3)c21
Aliases
BDBM768552 (preferred) US12409171, Name RG-0014155 (source_name) BDBM768552 (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:BDBM768552 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768552 Open - 10.7270/Q2MW2NXW
PubChem CID155424520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041001/BDB041001.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041001/BDB041001.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041001/BDB041001.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041001/BDB041001.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041001/BDB041001.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768552 EC50 123 nM Moderate DOI: 10.7270/Q2MW2NXW 1