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US11116757, No. B42

E3L021919
Internal ID: BDB021919
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021919/BDB021919.sdf
Basic Properties
Compound ID
E3L021919
Internal ID
BDB021919
Molecular formula
C18H25N5O
Molecular weight
327.432000
Exact mass
327.205910
XLogP
2.5947
TPSA
62.1900
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 64444.00000000 nM
1 activity record(s) imported
InChIKey
VAFDTSLKQUGORT-UHFFFAOYSA-N
SMILES
CC1CC(NC(=O)Nc2cnn(C)c2)CCN1Cc1ccccc1
Aliases
BDBM519055 (preferred) US11116757, No. B42 (source_name) BDBM519055 (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:BDBM519055 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519055 Open - 10.7270/Q2736V2B
PubChem CID71976080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(NC(=O)Nc2cnn(C)c2)CCN1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021919/BDB021919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021919/BDB021919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021919/BDB021919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021919/BDB021919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021919/BDB021919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519055 IC50 >64444 nM Low DOI: 10.7270/Q2736V2B 1