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US12409171, Name RG-0014059

E3L040980
Internal ID: BDB040980
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040980/BDB040980.sdf
Basic Properties
Compound ID
E3L040980
Internal ID
BDB040980
Molecular formula
C38H40F4N6O4
Molecular weight
720.768000
Exact mass
720.304717
XLogP
6.3799
TPSA
100.0100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
52 / 6
Activity summary
EC50 unknown 231.00000000 nM
1 activity record(s) imported
InChIKey
SQNKPFBWMRZOIT-CDZUIXILSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(CN3CCN(C(=O)OC(C)(C)C)CC3)nn(-c3ccccc3)c21
Aliases
BDBM768531 (preferred) US12409171, Name RG-0014059 (source_name) BDBM768531 (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:BDBM768531 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768531 Open - 10.7270/Q2MW2NXW
PubChem CID167242133 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(CN3CCN(C(=O)OC(C)(C)C)CC3)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040980/BDB040980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040980/BDB040980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040980/BDB040980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040980/BDB040980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040980/BDB040980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768531 EC50 231 nM Moderate DOI: 10.7270/Q2MW2NXW 1