< Back to small molecule database

US11116757, No. B23

E3L021901
Internal ID: BDB021901
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021901/BDB021901.sdf
Basic Properties
Compound ID
E3L021901
Internal ID
BDB021901
Molecular formula
C24H28N4O
Molecular weight
388.515000
Exact mass
388.226312
XLogP
4.6091
TPSA
48.4700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 112593.00000000 nM
1 activity record(s) imported
InChIKey
JVXCUWRIIVUXPU-UHFFFAOYSA-N
SMILES
CC1CN(Cc2ccccc2)CCC1N(C)C(=O)Nc1cccc2cnccc12
Aliases
BDBM519036 (preferred) US11116757, No. B23 (source_name) BDBM519036 (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:BDBM519036 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519036 Open - 10.7270/Q2736V2B
PubChem CID71860470 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(Cc2ccccc2)CCC1N(C)C(=O)Nc1cccc2cnccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021901/BDB021901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021901/BDB021901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021901/BDB021901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021901/BDB021901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021901/BDB021901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519036 IC50 >112593 nM Low DOI: 10.7270/Q2736V2B 1