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US10544132, Example 33

E3L017873
Internal ID: BDB017873
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017873/BDB017873.sdf
Basic Properties
Compound ID
E3L017873
Internal ID
BDB017873
Molecular formula
C30H29Cl2NO6
Molecular weight
570.469000
Exact mass
569.137193
XLogP
5.5652
TPSA
107.3000
HBA / HBD
5 / 3
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 1.90000000 nM
4 activity record(s) imported
InChIKey
NQWVLAWWWVVUAN-SSEXGKCCSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1C(=O)O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427078 (preferred) US10544132, Example 33 (source_name) BDBM427078 (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:BDBM427078 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427078 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135281410 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)cc1C(=O)O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017873/BDB017873.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017873/BDB017873.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017873/BDB017873.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017873/BDB017873.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017873/BDB017873.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427078 IC50 1.9 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427078 IC50 1.9 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427078 IC50 1.9 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427078 IC50 10 nM Very high DOI: 10.7270/Q2XD14WT 1