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US11116757, No. A9

E3L021680
Internal ID: BDB021680
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021680/BDB021680.sdf
Basic Properties
Compound ID
E3L021680
Internal ID
BDB021680
Molecular formula
C25H31Cl2N3O3
Molecular weight
492.447000
Exact mass
491.174247
XLogP
6.4092
TPSA
54.0400
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
ROACSIXZYVSNFS-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
Aliases
BDBM518705 (preferred) US11116757, No. A9 (source_name) BDBM518705 (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:BDBM518705 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518705 Open - 10.7270/Q2736V2B
PubChem CID126711304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021680/BDB021680.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021680/BDB021680.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021680/BDB021680.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021680/BDB021680.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021680/BDB021680.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518705 IC50 79 nM High DOI: 10.7270/Q2736V2B 1