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US11116757, No. A304

E3L021878
Internal ID: BDB021878
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021878/BDB021878.sdf
Basic Properties
Compound ID
E3L021878
Internal ID
BDB021878
Molecular formula
C27H30Cl2N4O2
Molecular weight
513.469000
Exact mass
512.174582
XLogP
6.0298
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 9736.00000000 nM
1 activity record(s) imported
InChIKey
VMFWJROTAMAECR-UHFFFAOYSA-N
SMILES
C#CCCCN1CCC(N(Cc2ccccc2NC(=O)C=C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
Aliases
BDBM519009 (preferred) US11116757, No. A304 (source_name) BDBM519009 (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:BDBM519009 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519009 Open - 10.7270/Q2736V2B
PubChem CID126711537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCCN1CCC(N(Cc2ccccc2NC(=O)C=C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021878/BDB021878.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021878/BDB021878.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021878/BDB021878.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021878/BDB021878.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021878/BDB021878.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM519009 IC50 >9736 nM Low DOI: 10.7270/Q2736V2B 1