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BDBM519263

E3L022121
Internal ID: BDB022121
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022121/BDB022121.sdf
Basic Properties
Compound ID
E3L022121
Internal ID
BDB022121
Molecular formula
C22H30N6O2S
Molecular weight
442.589000
Exact mass
442.215095
XLogP
3.3411
TPSA
76.3800
HBA / HBD
7 / 0
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 54858.00000000 nM
1 activity record(s) imported
InChIKey
SFQUFJKSJLOQPF-UHFFFAOYSA-N
SMILES
CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1COC
Aliases
BDBM519263 (preferred) N-[2-(diethylamino)ethyl]-N-ethyl-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519263 (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:BDBM519263 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519263 Open - 10.7270/Q2736V2B
PubChem CID26319311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCN(CC)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1COC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022121/BDB022121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022121/BDB022121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022121/BDB022121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022121/BDB022121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022121/BDB022121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519263 IC50 54858 nM Low DOI: 10.7270/Q2736V2B 1