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US10544132, Example 30

E3L017871
Internal ID: BDB017871
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017871/BDB017871.sdf
Basic Properties
Compound ID
E3L017871
Internal ID
BDB017871
Molecular formula
C28H28Cl2N2O4
Molecular weight
527.448000
Exact mass
526.142613
XLogP
5.1827
TPSA
70.0800
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 17.00000000 nM
4 activity record(s) imported
InChIKey
RRQCJUUJERJVBP-MUUNZHRXSA-N
SMILES
CN(C)C(=O)CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1
Aliases
BDBM427076 (preferred) US10544132, Example 30 (source_name) BDBM427076 (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:BDBM427076 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427076 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135281547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017871/BDB017871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017871/BDB017871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017871/BDB017871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017871/BDB017871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017871/BDB017871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427076 IC50 86 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427076 IC50 17 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427076 IC50 86 nM High DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427076 IC50 86 nM High DOI: 10.7270/Q2FJ2MZX 1