< Back to small molecule database

US12409171, Name RG-0013837

E3L040929
Internal ID: BDB040929
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040929/BDB040929.sdf
Basic Properties
Compound ID
E3L040929
Internal ID
BDB040929
Molecular formula
C21H21FN4O
Molecular weight
364.424000
Exact mass
364.169940
XLogP
3.1455
TPSA
64.1500
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
EC50 > 36500.00000000 nM
1 activity record(s) imported
InChIKey
NRWKOKQZMXJXHT-OALUTQOASA-N
SMILES
CCN1C(=O)[C@@H](N)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM768480 (preferred) US12409171, Name RG-0013837 (source_name) BDBM768480 (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:BDBM768480 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768480 Open - 10.7270/Q2MW2NXW
PubChem CID155424425 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@@H](N)[C@@H](c2ccc(F)cc2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040929/BDB040929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040929/BDB040929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040929/BDB040929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040929/BDB040929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040929/BDB040929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768480 EC50 >36500 nM Low DOI: 10.7270/Q2MW2NXW 1