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US11116757, No. B122

E3L021994
Internal ID: BDB021994
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021994/BDB021994.sdf
Basic Properties
Compound ID
E3L021994
Internal ID
BDB021994
Molecular formula
C22H26N4O2
Molecular weight
378.476000
Exact mass
378.205576
XLogP
2.7586
TPSA
73.4700
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 84815.00000000 nM
1 activity record(s) imported
InChIKey
RDNHKEQSFWGTOD-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CCN(Cc2ccccc2)CC1
Aliases
BDBM519135 (preferred) US11116757, No. B122 (source_name) BDBM519135 (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:BDBM519135 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519135 Open - 10.7270/Q2736V2B
PubChem CID75372118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021994/BDB021994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021994/BDB021994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021994/BDB021994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021994/BDB021994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021994/BDB021994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519135 IC50 >84815 nM Low DOI: 10.7270/Q2736V2B 1