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US9079913, MI-708A

E3L003216
Internal ID: BDB003216
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB003216/BDB003216.sdf
Basic Properties
Compound ID
E3L003216
Internal ID
BDB003216
Molecular formula
C28H34Cl2FN3O4
Molecular weight
566.501000
Exact mass
565.191040
XLogP
4.0845
TPSA
101.9000
HBA / HBD
5 / 4
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 3000.00000000 nM
4 activity record(s) imported
InChIKey
YHCMMEGWFITJQH-FKUBJEGUSA-N
SMILES
CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1CC(C)(C)C
Aliases
BDBM60498 (preferred) US9079913, MI-708A (source_name) BDBM60498 (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:BDBM60498 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM60498 Open - 10.7270/Q27S7MD6; 10.7270/Q2DF6Q0S
PubChem CID69926708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1CC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003216/BDB003216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003216/BDB003216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003216/BDB003216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003216/BDB003216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003216/BDB003216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM60498 IC50 >3000 nM Low DOI: 10.7270/Q2DF6Q0S 3 source records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM60498 IC50 <3000 nM Uncertain DOI: 10.7270/Q27S7MD6 1