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BDBM519253

E3L022111
Internal ID: BDB022111
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022111/BDB022111.sdf
Basic Properties
Compound ID
E3L022111
Internal ID
BDB022111
Molecular formula
C21H24N6O3S
Molecular weight
440.529000
Exact mass
440.163060
XLogP
2.9219
TPSA
93.4500
HBA / HBD
7 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 28286.00000000 nM
1 activity record(s) imported
InChIKey
NQTTXXJNHYKHCY-UHFFFAOYSA-N
SMILES
CCOC(=O)N1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)CC1
Aliases
BDBM519253 (preferred) ethyl 4-({5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinecarboxylate (source_name) BDBM519253 (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:BDBM519253 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519253 Open - 10.7270/Q2736V2B
PubChem CID42371126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022111/BDB022111.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022111/BDB022111.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022111/BDB022111.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022111/BDB022111.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022111/BDB022111.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519253 IC50 28286 nM Low DOI: 10.7270/Q2736V2B 1