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US12409171, Name RG-0013987

E3L040948
Internal ID: BDB040948
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB040948/BDB040948.sdf
Basic Properties
Compound ID
E3L040948
Internal ID
BDB040948
Molecular formula
C28H25F3N4O2S
Molecular weight
538.595000
Exact mass
538.165032
XLogP
5.8664
TPSA
67.2300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 3100.00000000 nM
1 activity record(s) imported
InChIKey
QOSVXJSBTUOMBS-ZEQRLZLVSA-N
SMILES
CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cc(C)cs2)c2c(C)nn(-c3ccccc3)c21
Aliases
BDBM768499 (preferred) US12409171, Name RG-0013987 (source_name) BDBM768499 (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:BDBM768499 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM768499 Open - 10.7270/Q2MW2NXW
PubChem CID155424568 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](c2cc(C)cs2)c2c(C)nn(-c3ccccc3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040948/BDB040948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040948/BDB040948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040948/BDB040948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040948/BDB040948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040948/BDB040948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM768499 EC50 3100 nM Low DOI: 10.7270/Q2MW2NXW 1