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US9593129, Example 273

E3L013348
Internal ID: BDB013348
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013348/BDB013348.sdf
Basic Properties
Compound ID
E3L013348
Internal ID
BDB013348
Molecular formula
C32H33Cl2FN2O5S
Molecular weight
647.596000
Exact mass
646.147127
XLogP
6.9155
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
AVWZEUWSQPZNGD-LTXWUQATSA-N
SMILES
C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(C)(=O)=O)C2CC2)C1=O
Aliases
BDBM299595 (preferred) US9593129, Example 273 (source_name) BDBM299595 (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:BDBM299595 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299595 Open - 10.7270/Q20P1232
PubChem CID58573501 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(c2ccc(Cl)cc2)N([C@H](CN(c2ccccc2F)S(C)(=O)=O)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013348/BDB013348.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013348/BDB013348.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013348/BDB013348.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013348/BDB013348.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013348/BDB013348.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299595 IC50 0.2 nM Very high DOI: 10.7270/Q20P1232 1