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US11116757, No. A265

E3L021846
Internal ID: BDB021846
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021846/BDB021846.sdf
Basic Properties
Compound ID
E3L021846
Internal ID
BDB021846
Molecular formula
C26H36BrN3O
Molecular weight
486.498000
Exact mass
485.204175
XLogP
6.7530
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 65681.00000000 nM
1 activity record(s) imported
InChIKey
BFCXRBUUTYYBSJ-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2c(C)cc(Br)cc2C)CC1
Aliases
BDBM518970 (preferred) US11116757, No. A265 (source_name) BDBM518970 (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:BDBM518970 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518970 Open - 10.7270/Q2736V2B
PubChem CID126711175 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2c(C)cc(Br)cc2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021846/BDB021846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021846/BDB021846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021846/BDB021846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021846/BDB021846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021846/BDB021846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518970 IC50 >65681 nM Low DOI: 10.7270/Q2736V2B 1