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US12409171, Name RG-0014157

E3L041003
Internal ID: BDB041003
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB041003/BDB041003.sdf
Basic Properties
Compound ID
E3L041003
Internal ID
BDB041003
Molecular formula
C26H27FN4O2
Molecular weight
446.526000
Exact mass
446.211804
XLogP
4.2692
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 > 30700.00000000 nM
1 activity record(s) imported
InChIKey
VOAGTHIIMCEXEG-BDYBEMPGSA-N
SMILES
CC/C=C/C(=O)N[C@@H]1C(=O)N(CC)c2c(c(C)nn2-c2ccccc2)[C@@H]1c1ccc(F)cc1
Aliases
BDBM768554 (preferred) US12409171, Name RG-0014157 (source_name) BDBM768554 (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:BDBM768554 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768554 Open - 10.7270/Q2MW2NXW
PubChem CID155424189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC/C=C/C(=O)N[C@@H]1C(=O)N(CC)c2c(c(C)nn2-c2ccccc2)[C@@H]1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041003/BDB041003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041003/BDB041003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041003/BDB041003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041003/BDB041003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041003/BDB041003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM768554 EC50 >30700 nM Low DOI: 10.7270/Q2MW2NXW 1