< Back to small molecule database

US12409171, Name RG-0013052

E3L040916
Internal ID: BDB040916
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040916/BDB040916.sdf
Basic Properties
Compound ID
E3L040916
Internal ID
BDB040916
Molecular formula
C29H24F4N4O3
Molecular weight
552.528000
Exact mass
552.178454
XLogP
4.8195
TPSA
87.4600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 173.00000000 nM
1 activity record(s) imported
InChIKey
UXJOOGBBJOXRET-ILBGXUMGSA-N
SMILES
CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(CO)nn(-c3ccccc3)c21
Aliases
BDBM768467 (preferred) US12409171, Name RG-0013052 (source_name) BDBM768467 (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:BDBM768467 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768467 Open - 10.7270/Q2MW2NXW
PubChem CID155424439 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@H](c2ccc(F)cc2)c2c(CO)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040916/BDB040916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040916/BDB040916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040916/BDB040916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040916/BDB040916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040916/BDB040916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768467 EC50 173 nM Moderate DOI: 10.7270/Q2MW2NXW 1