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BDBM519303

E3L022161
Internal ID: BDB022161
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022161/BDB022161.sdf
Basic Properties
Compound ID
E3L022161
Internal ID
BDB022161
Molecular formula
C22H28N6OS
Molecular weight
424.574000
Exact mass
424.204531
XLogP
3.6804
TPSA
67.1500
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 77018.00000000 nM
1 activity record(s) imported
InChIKey
XIIBGPRWXALLRJ-UHFFFAOYSA-N
SMILES
CC(C)c1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1nccc(-c2cccs2)n1
Aliases
BDBM519303 (preferred) 2-{5-isopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine (source_name) BDBM519303 (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:BDBM519303 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519303 Open - 10.7270/Q2736V2B
PubChem CID25327158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1nccc(-c2cccs2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022161/BDB022161.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022161/BDB022161.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022161/BDB022161.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022161/BDB022161.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022161/BDB022161.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519303 IC50 >77018 nM Low DOI: 10.7270/Q2736V2B 1