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US11116757, No. C62

E3L022057
Internal ID: BDB022057
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022057/BDB022057.sdf
Basic Properties
Compound ID
E3L022057
Internal ID
BDB022057
Molecular formula
C25H26N2O3
Molecular weight
402.494000
Exact mass
402.194343
XLogP
4.6477
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
SMCCVLKMKGXVIH-UHFFFAOYSA-N
SMILES
COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c2ccccc12
Aliases
BDBM519199 (preferred) US11116757, No. C62 (source_name) BDBM519199 (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:BDBM519199 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519199 Open - 10.7270/Q2736V2B
PubChem CID25611956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3C)CC2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022057/BDB022057.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022057/BDB022057.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022057/BDB022057.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022057/BDB022057.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022057/BDB022057.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519199 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1