< Back to small molecule database

US12409171, Name RG-0014038

E3L040964
Internal ID: BDB040964
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040964/BDB040964.sdf
Basic Properties
Compound ID
E3L040964
Internal ID
BDB040964
Molecular formula
C27H26F4N4O4
Molecular weight
546.521000
Exact mass
546.189018
XLogP
4.2095
TPSA
93.5300
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 3530.00000000 nM
1 activity record(s) imported
InChIKey
IJPIGCQDYZVEPJ-GOTSBHOMSA-N
SMILES
CCOC(=O)Cn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)[C@H]2c1ccc(F)cc1
Aliases
BDBM768515 (preferred) US12409171, Name RG-0014038 (source_name) BDBM768515 (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:BDBM768515 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768515 Open - 10.7270/Q2MW2NXW
PubChem CID164940383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)Cn1nc(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/BDB040964/BDB040964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040964/BDB040964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040964/BDB040964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040964/BDB040964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040964/BDB040964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM768515 EC50 3530 nM Low DOI: 10.7270/Q2MW2NXW 1