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BDBM519256

E3L022114
Internal ID: BDB022114
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022114/BDB022114.sdf
Basic Properties
Compound ID
E3L022114
Internal ID
BDB022114
Molecular formula
C22H30N6OS
Molecular weight
426.590000
Exact mass
426.220181
XLogP
3.9280
TPSA
67.1500
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 32131.00000000 nM
1 activity record(s) imported
InChIKey
FPDLMEDDINJYFH-UHFFFAOYSA-N
SMILES
CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C(C)C
Aliases
BDBM519256 (preferred) N-[2-(diethylamino)ethyl]-5-isopropyl-N-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519256 (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:BDBM519256 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519256 Open - 10.7270/Q2736V2B
PubChem CID42540818 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)CCN(C)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022114/BDB022114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022114/BDB022114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022114/BDB022114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022114/BDB022114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022114/BDB022114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519256 IC50 32131 nM Low DOI: 10.7270/Q2736V2B 1