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US11116757, No. F6

E3L022167
Internal ID: BDB022167
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022167/BDB022167.sdf
Basic Properties
Compound ID
E3L022167
Internal ID
BDB022167
Molecular formula
C23H24N4O2S
Molecular weight
420.538000
Exact mass
420.161997
XLogP
3.6414
TPSA
76.0200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 39496.00000000 nM
1 activity record(s) imported
InChIKey
JQCULISTCGXJKJ-UHFFFAOYSA-N
SMILES
CSc1ccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1
Aliases
BDBM519309 (preferred) US11116757, No. F6 (source_name) BDBM519309 (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:BDBM519309 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519309 Open - 10.7270/Q2736V2B
PubChem CID137084633 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(C2c3c(C)nn(C)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022167/BDB022167.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022167/BDB022167.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022167/BDB022167.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022167/BDB022167.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022167/BDB022167.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519309 IC50 39496 nM Low DOI: 10.7270/Q2736V2B 1