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US11116757, No. A110

E3L021736
Internal ID: BDB021736
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021736/BDB021736.sdf
Basic Properties
Compound ID
E3L021736
Internal ID
BDB021736
Molecular formula
C30H43N3O
Molecular weight
461.694000
Exact mass
461.340613
XLogP
7.4214
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 2207.00000000 nM
1 activity record(s) imported
InChIKey
VQLNWADRSRKDII-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C3CCCCC3)cc2)CC1
Aliases
BDBM518814 (preferred) US11116757, No. A110 (source_name) BDBM518814 (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:BDBM518814 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518814 Open - 10.7270/Q2736V2B
PubChem CID126711440 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)Nc2ccc(C3CCCCC3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021736/BDB021736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021736/BDB021736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021736/BDB021736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021736/BDB021736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021736/BDB021736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518814 IC50 2207 nM Low DOI: 10.7270/Q2736V2B 1