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US12409171, Name RG-0007411

E3L040875
Internal ID: BDB040875
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040875/BDB040875.sdf
Basic Properties
Compound ID
E3L040875
Internal ID
BDB040875
Molecular formula
C25H27FN4O2
Molecular weight
434.515000
Exact mass
434.211804
XLogP
3.9559
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
EC50 unknown 585.00000000 nM
1 activity record(s) imported
InChIKey
YZALKPFAVSXSSX-VXKWHMMOSA-N
SMILES
CCCn1nc(C)c2c1N(C)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1
Aliases
BDBM768426 (preferred) US12409171, Name RG-0007411 (source_name) BDBM768426 (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:BDBM768426 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768426 Open - 10.7270/Q2MW2NXW
PubChem CID155424260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1nc(C)c2c1N(C)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040875/BDB040875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040875/BDB040875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040875/BDB040875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040875/BDB040875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040875/BDB040875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768426 EC50 585 nM Moderate DOI: 10.7270/Q2MW2NXW 1