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US12409171, Name RG-0013807

E3L040926
Internal ID: BDB040926
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040926/BDB040926.sdf
Basic Properties
Compound ID
E3L040926
Internal ID
BDB040926
Molecular formula
C26H26F4N4O2
Molecular weight
502.512000
Exact mass
502.199189
XLogP
5.0564
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 538.00000000 nM
1 activity record(s) imported
InChIKey
OLENITALCYFTDJ-VXKWHMMOSA-N
SMILES
CCCn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1
Aliases
BDBM768477 (preferred) US12409171, Name RG-0013807 (source_name) BDBM768477 (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:BDBM768477 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768477 Open - 10.7270/Q2MW2NXW
PubChem CID155424218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040926/BDB040926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040926/BDB040926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040926/BDB040926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040926/BDB040926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040926/BDB040926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768477 EC50 538 nM Moderate DOI: 10.7270/Q2MW2NXW 1