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US12409171, Name RG-0014142

E3L040988
Internal ID: BDB040988
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040988/BDB040988.sdf
Basic Properties
Compound ID
E3L040988
Internal ID
BDB040988
Molecular formula
C36H38F4N6O4
Molecular weight
694.730000
Exact mass
694.289067
XLogP
5.9415
TPSA
117.5900
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
50 / 5
Activity summary
EC50 unknown 116.00000000 nM
1 activity record(s) imported
InChIKey
WSXPICMABQSREL-JDXGNMNLSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CNCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21
Aliases
BDBM768539 (preferred) US12409171, Name RG-0014142 (source_name) BDBM768539 (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:BDBM768539 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768539 Open - 10.7270/Q2MW2NXW
PubChem CID155424343 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(CNCCNC(=O)OC(C)(C)C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040988/BDB040988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040988/BDB040988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040988/BDB040988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040988/BDB040988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040988/BDB040988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768539 EC50 116 nM Moderate DOI: 10.7270/Q2MW2NXW 1