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US10544132, Example 136

E3L017972
Internal ID: BDB017972
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017972/BDB017972.sdf
Basic Properties
Compound ID
E3L017972
Internal ID
BDB017972
Molecular formula
C34H37Cl2FN2O5
Molecular weight
643.583000
Exact mass
642.206356
XLogP
6.5087
TPSA
79.3100
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.57000000 nM
5 activity record(s) imported
InChIKey
ATEBGPCVCPBSLM-SZAHLOSFSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)OC)CC1
Aliases
BDBM427195 (preferred) US10544132, Example 136 (source_name) BDBM427195 (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:BDBM427195 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427195 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2154M5V
PubChem CID135281761 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCN(CCC(=O)OC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017972/BDB017972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017972/BDB017972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017972/BDB017972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017972/BDB017972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017972/BDB017972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427195 IC50 1.3 nM Very high DOI: 10.7270/Q2154M5V 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427195 IC50 1.3 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427195 IC50 1.3 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427195 IC50 37 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427195 IC50 0.57 nM Very high DOI: 10.7270/Q2154M5V 1