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US9593129, Example 104

E3L013318
Internal ID: BDB013318
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013318/BDB013318.sdf
Basic Properties
Compound ID
E3L013318
Internal ID
BDB013318
Molecular formula
C27H29Cl2F3N2O3
Molecular weight
557.440000
Exact mass
556.150733
XLogP
6.5583
TPSA
60.8500
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 40.00000000 nM
2 activity record(s) imported
InChIKey
QWZBIQPIBZCNPV-HLMLHLEXSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCCN(CC(F)(F)F)C2)C1=O
Aliases
BDBM299428 (preferred) US9593129, Example 104 (source_name) BDBM299428 (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:BDBM299428 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299428 Open - 10.7270/Q20P1232
PubChem CID58573199 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@@H]2CCCN(CC(F)(F)F)C2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013318/BDB013318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013318/BDB013318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013318/BDB013318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013318/BDB013318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013318/BDB013318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299428 IC50 40 nM High DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299428 IC50 1090 nM Low DOI: 10.7270/Q20P1232 1