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BDBM519251

E3L022109
Internal ID: BDB022109
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022109/BDB022109.sdf
Basic Properties
Compound ID
E3L022109
Internal ID
BDB022109
Molecular formula
C25H26N6O3
Molecular weight
458.522000
Exact mass
458.206639
XLogP
3.5918
TPSA
89.5200
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 25022.00000000 nM
1 activity record(s) imported
InChIKey
MGNOVFJFEALIJO-UHFFFAOYSA-N
SMILES
CCOc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)CC1
Aliases
BDBM519251 (preferred) 2-(4-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-4-(2-furyl)pyrimidine (source_name) BDBM519251 (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:BDBM519251 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519251 Open - 10.7270/Q2736V2B
PubChem CID42480463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1N1CCN(C(=O)c2cnn(-c3nccc(-c4ccco4)n3)c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022109/BDB022109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022109/BDB022109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022109/BDB022109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022109/BDB022109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022109/BDB022109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519251 IC50 25022 nM Low DOI: 10.7270/Q2736V2B 1