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US11116757, No. F4

E3L022165
Internal ID: BDB022165
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022165/BDB022165.sdf
Basic Properties
Compound ID
E3L022165
Internal ID
BDB022165
Molecular formula
C28H26N4O3
Molecular weight
466.541000
Exact mass
466.200491
XLogP
4.3803
TPSA
85.2500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 25914.00000000 nM
1 activity record(s) imported
InChIKey
MBPIAGGMOQZUNW-UHFFFAOYSA-N
SMILES
COc1ccc(C2c3c(C)nn(-c4ccccc4)c3NC(=O)C2NC(=O)c2cccc(C)c2)cc1
Aliases
BDBM519307 (preferred) US11116757, No. F4 (source_name) BDBM519307 (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:BDBM519307 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519307 Open - 10.7270/Q2736V2B
PubChem CID137084636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(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/BDB022165/BDB022165.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022165/BDB022165.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022165/BDB022165.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022165/BDB022165.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022165/BDB022165.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519307 IC50 25914 nM Low DOI: 10.7270/Q2736V2B 1