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BDBM519249

E3L022107
Internal ID: BDB022107
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022107/BDB022107.sdf
Basic Properties
Compound ID
E3L022107
Internal ID
BDB022107
Molecular formula
C23H30N6O3S
Molecular weight
470.599000
Exact mass
470.210010
XLogP
2.5582
TPSA
85.6100
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 22777.00000000 nM
1 activity record(s) imported
InChIKey
FDOKCVSPGVIZFU-UHFFFAOYSA-N
SMILES
COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)CC1
Aliases
BDBM519249 (preferred) 4-(2,5-dimethyl-3-thienyl)-2-[4-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-(methoxymethyl)-1H-pyrazol-1-yl]pyrimidine (source_name) BDBM519249 (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:BDBM519249 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519249 Open - 10.7270/Q2736V2B
PubChem CID25291194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cc(C)sc4C)n3)c2COC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022107/BDB022107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022107/BDB022107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022107/BDB022107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022107/BDB022107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022107/BDB022107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519249 IC50 22777 nM Low DOI: 10.7270/Q2736V2B 1