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US9593129, Example 25

E3L013303
Internal ID: BDB013303
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013303/BDB013303.sdf
Basic Properties
Compound ID
E3L013303
Internal ID
BDB013303
Molecular formula
C27H30Cl2N2O4
Molecular weight
517.453000
Exact mass
516.158263
XLogP
5.5425
TPSA
77.9200
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
LGMTVRUBURBDTM-UHFFFAOYSA-N
SMILES
CCC(CN1CCCC1=O)N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM299349 (preferred) US9593129, Example 25 (source_name) BDBM299349 (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:BDBM299349 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299349 Open - 10.7270/Q20P1232
PubChem CID67999129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CN1CCCC1=O)N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013303/BDB013303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013303/BDB013303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013303/BDB013303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013303/BDB013303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013303/BDB013303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299349 IC50 140 nM Moderate DOI: 10.7270/Q20P1232 1