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US10544132, Example 51

E3L017890
Internal ID: BDB017890
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017890/BDB017890.sdf
Basic Properties
Compound ID
E3L017890
Internal ID
BDB017890
Molecular formula
C27H25Cl2F2NO4
Molecular weight
536.402000
Exact mass
535.112870
XLogP
5.7221
TPSA
70.0000
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 130.00000000 nM
5 activity record(s) imported
InChIKey
DKLIPENWHNVPEY-HHHXNRCGSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC(F)(F)CO)c1ccc(Cl)cc1
Aliases
BDBM427099 (preferred) US10544132, Example 51 (source_name) BDBM427099 (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:BDBM427099 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427099 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX; 10.7270/Q2154M5V
PubChem CID135281507 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC(F)(F)CO)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017890/BDB017890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017890/BDB017890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017890/BDB017890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017890/BDB017890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017890/BDB017890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427099 IC50 130 nM Moderate DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427099 IC50 690 nM Moderate DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427099 IC50 130 nM Moderate DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427099 IC50 130 nM Moderate DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427099 IC50 130 nM Moderate DOI: 10.7270/Q2154M5V 1