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Gsk417651A

E3L002227
Internal ID: BDB002227
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002227/BDB002227.sdf
Basic Properties
Compound ID
E3L002227
Internal ID
BDB002227
Molecular formula
C20H19N3O2S
Molecular weight
365.458000
Exact mass
365.119798
XLogP
4.0938
TPSA
54.4600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 12310.00000000 nM
1 activity record(s) imported
InChIKey
NTXBDULODNTCKP-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1
Aliases
BDBM43434 (preferred) Gsk417651A (source_name) BDBM43434 (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:BDBM43434 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43434 Open - 10.7270/Q21J984Z
PubChem CID1096735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(C(=O)N3CCc4ccccc4C3)cs2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002227/BDB002227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002227/BDB002227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002227/BDB002227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002227/BDB002227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002227/BDB002227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43434 EC50 12310 nM Low DOI: 10.7270/Q21J984Z 1