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BDBM43458

E3L002251
Internal ID: BDB002251
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002251/BDB002251.sdf
Basic Properties
Compound ID
E3L002251
Internal ID
BDB002251
Molecular formula
C15H17N3O2S
Molecular weight
303.387000
Exact mass
303.104148
XLogP
2.8875
TPSA
68.0200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
NDAJURCJZUVTDG-UHFFFAOYSA-N
SMILES
O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCC1
Aliases
BDBM43458 (preferred) N-cyclopentyl-2-[6-(furan-2-yl)pyridazin-3-yl]sulfanylacetamide (source_name) BDBM43458 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43458 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43458 Open - 10.7270/Q21J984Z
PubChem CID7207106 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002251/BDB002251.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002251/BDB002251.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002251/BDB002251.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002251/BDB002251.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002251/BDB002251.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43458 EC50 750 nM Moderate DOI: 10.7270/Q21J984Z 1