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US11116757, No. D28

E3L022094
Internal ID: BDB022094
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022094/BDB022094.sdf
Basic Properties
Compound ID
E3L022094
Internal ID
BDB022094
Molecular formula
C22H23BrN2O3S
Molecular weight
475.408000
Exact mass
474.061276
XLogP
5.4859
TPSA
51.6600
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
OJVDPWNGJNMAFF-UHFFFAOYSA-N
SMILES
CCOc1cc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cc(Br)c1OC
Aliases
BDBM519236 (preferred) US11116757, No. D28 (source_name) BDBM519236 (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:BDBM519236 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519236 Open - 10.7270/Q2736V2B
PubChem CID17494348 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(=O)N2CCCC(c3nc4ccccc4s3)C2)cc(Br)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022094/BDB022094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022094/BDB022094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022094/BDB022094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022094/BDB022094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022094/BDB022094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519236 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1