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US12409171, Name RG-0008677

E3L040882
Internal ID: BDB040882
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040882/BDB040882.sdf
Basic Properties
Compound ID
E3L040882
Internal ID
BDB040882
Molecular formula
C26H28FN3O3
Molecular weight
449.526000
Exact mass
449.211470
XLogP
3.3847
TPSA
69.7200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
EC50 unknown 5790.00000000 nM
1 activity record(s) imported
InChIKey
FBNXDAVPRJGYCU-GOTSBHOMSA-N
SMILES
CCCN1CCN2C(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H](c3ccc(F)cc3)C(C(C)=O)=C12
Aliases
BDBM768433 (preferred) US12409171, Name RG-0008677 (source_name) BDBM768433 (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:BDBM768433 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768433 Open - 10.7270/Q2MW2NXW
PubChem CID155424459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCN2C(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H](c3ccc(F)cc3)C(C(C)=O)=C12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040882/BDB040882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040882/BDB040882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040882/BDB040882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040882/BDB040882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040882/BDB040882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768433 EC50 5790 nM Low DOI: 10.7270/Q2MW2NXW 1