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US11116757, No. A252

E3L021836
Internal ID: BDB021836
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021836/BDB021836.sdf
Basic Properties
Compound ID
E3L021836
Internal ID
BDB021836
Molecular formula
C26H29Cl3N4O2
Molecular weight
535.903000
Exact mass
534.135609
XLogP
6.0826
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 6458.00000000 nM
1 activity record(s) imported
InChIKey
IKFFHROSKMUJOD-UHFFFAOYSA-N
SMILES
C#CCCCN1CCC(N(Cc2ccccc2NC(=O)CCl)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
Aliases
BDBM518957 (preferred) US11116757, No. A252 (source_name) BDBM518957 (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:BDBM518957 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518957 Open - 10.7270/Q2736V2B
PubChem CID126711643 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCCN1CCC(N(Cc2ccccc2NC(=O)CCl)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021836/BDB021836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021836/BDB021836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021836/BDB021836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021836/BDB021836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021836/BDB021836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518957 IC50 >6458 nM Low DOI: 10.7270/Q2736V2B 1