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US9593129, Example 50

E3L013309
Internal ID: BDB013309
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013309/BDB013309.sdf
Basic Properties
Compound ID
E3L013309
Internal ID
BDB013309
Molecular formula
C25H26Cl2N2O4
Molecular weight
489.399000
Exact mass
488.126963
XLogP
4.6677
TPSA
86.7100
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 830.00000000 nM
1 activity record(s) imported
InChIKey
MWNFYBHJWIHYAM-MAFLHNAESA-N
SMILES
O=C(O)CNC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM299374 (preferred) US9593129, Example 50 (source_name) BDBM299374 (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:BDBM299374 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299374 Open - 10.7270/Q20P1232
PubChem CID121336881 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CNC(=O)C[C@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013309/BDB013309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013309/BDB013309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013309/BDB013309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013309/BDB013309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013309/BDB013309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299374 IC50 830 nM Moderate DOI: 10.7270/Q20P1232 1