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US9079913, MI-715B

E3L007409
Internal ID: BDB007409
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB007409/BDB007409.sdf
Basic Properties
Compound ID
E3L007409
Internal ID
BDB007409
Molecular formula
C28H28Cl2FN3O5
Molecular weight
576.452000
Exact mass
575.139005
XLogP
3.5319
TPSA
123.8300
HBA / HBD
6 / 5
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 < 5000.00000000 nM
2 activity record(s) imported
InChIKey
TVVJULHBMASWRE-USJLZIQHSA-N
SMILES
O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCc2ccco2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1
Aliases
BDBM170332 (preferred) US9079913, MI-715B (source_name) BDBM170332 (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:BDBM170332 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM170332 Open - 10.7270/Q2DF6Q0S
PubChem CID69926979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC[C@H](O)CO)[C@@H]1N[C@H](CCc2ccco2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB007409/BDB007409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB007409/BDB007409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB007409/BDB007409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB007409/BDB007409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB007409/BDB007409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM170332 IC50 <5000 nM Uncertain DOI: 10.7270/Q2DF6Q0S 2 source records