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US11116757, No. A199

E3L021798
Internal ID: BDB021798
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021798/BDB021798.sdf
Basic Properties
Compound ID
E3L021798
Internal ID
BDB021798
Molecular formula
C27H32Cl2N4O2
Molecular weight
515.485000
Exact mass
514.190232
XLogP
6.2538
TPSA
64.6800
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 14514.00000000 nM
2 activity record(s) imported
InChIKey
PHWNHGSSGNBMPR-UHFFFAOYSA-N
SMILES
C#CCCCN1CCC(N(Cc2ccccc2NC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
Aliases
BDBM518904 (preferred) US11116757, No. A199 (source_name) BDBM518904 (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:BDBM518904 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518904 Open - 10.7270/Q2736V2B
PubChem CID126711377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCCN1CCC(N(Cc2ccccc2NC(=O)CC)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021798/BDB021798.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021798/BDB021798.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021798/BDB021798.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021798/BDB021798.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021798/BDB021798.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518904 IC50 >14514 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component
BindingDB:BDBM518904 IC50 >15035 nM Low DOI: 10.7270/Q2736V2B 1