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US11116757, No. F2

E3L022163
Internal ID: BDB022163
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022163/BDB022163.sdf
Basic Properties
Compound ID
E3L022163
Internal ID
BDB022163
Molecular formula
C28H26N4O2
Molecular weight
450.542000
Exact mass
450.205576
XLogP
4.6802
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 3709.00000000 nM
1 activity record(s) imported
InChIKey
WMAFBTHYXHDENE-UHFFFAOYSA-N
SMILES
Cc1ccc(C2c3c(C)nn(-c4ccccc4)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1
Aliases
BDBM519305 (preferred) US11116757, No. F2 (source_name) BDBM519305 (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:BDBM519305 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519305 Open - 10.7270/Q2736V2B
PubChem CID137146569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C2c3c(C)nn(-c4ccccc4)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022163/BDB022163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022163/BDB022163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022163/BDB022163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022163/BDB022163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022163/BDB022163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519305 IC50 3709 nM Low DOI: 10.7270/Q2736V2B 1