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US9593129, Example 245

E3L013340
Internal ID: BDB013340
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013340/BDB013340.sdf
Basic Properties
Compound ID
E3L013340
Internal ID
BDB013340
Molecular formula
C29H30Cl2N2O3
Molecular weight
525.476000
Exact mass
524.163348
XLogP
7.3239
TPSA
70.5000
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
WELWVRMWMNQKHD-DBZWSWGLSA-N
SMILES
CC(C)[C@@H](c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1
Aliases
BDBM299567 (preferred) US9593129, Example 245 (source_name) BDBM299567 (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:BDBM299567 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299567 Open - 10.7270/Q20P1232
PubChem CID121336917 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H](c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013340/BDB013340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013340/BDB013340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013340/BDB013340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013340/BDB013340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013340/BDB013340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299567 IC50 30 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299567 IC50 9 nM Very high DOI: 10.7270/Q20P1232 1