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US9593129, Example 413

E3L013368
Internal ID: BDB013368
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB013368/BDB013368.sdf
Basic Properties
Compound ID
E3L013368
Internal ID
BDB013368
Molecular formula
C33H44Cl2N4O6S2
Molecular weight
727.777000
Exact mass
726.207932
XLogP
4.2355
TPSA
138.1600
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
FIHLYTVROCTNSC-ZONMCSLISA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](CCN2CCS(=O)(=O)CC2)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM299723 (preferred) US9593129, Example 413 (source_name) BDBM299723 (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:BDBM299723 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM299723 Open - 10.7270/Q20P1232
PubChem CID58573235 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](CCN2CCS(=O)(=O)CC2)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013368/BDB013368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013368/BDB013368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013368/BDB013368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013368/BDB013368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013368/BDB013368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM299723 IC50 1 nM Very high DOI: 10.7270/Q20P1232 1