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US10544132, Example 57

E3L017895
Internal ID: BDB017895
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017895/BDB017895.sdf
Basic Properties
Compound ID
E3L017895
Internal ID
BDB017895
Molecular formula
C31H32Cl2N2O5
Molecular weight
583.512000
Exact mass
582.168827
XLogP
4.9353
TPSA
90.3100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 61.00000000 nM
2 activity record(s) imported
InChIKey
QSQWTXWPCPYZCQ-BVRKHOPBSA-N
SMILES
CN(C)C(=O)[C@](C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427108 (preferred) US10544132, Example 57 (source_name) BDBM427108 (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:BDBM427108 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427108 Open - 10.7270/Q27H1N06; 10.7270/Q2154M5V
PubChem CID154732970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)[C@](C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017895/BDB017895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017895/BDB017895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017895/BDB017895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017895/BDB017895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017895/BDB017895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427108 IC50 61 nM High DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427108 IC50 120 nM Moderate DOI: 10.7270/Q2154M5V 1