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US10544132, Example 111

E3L017948
Internal ID: BDB017948
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017948/BDB017948.sdf
Basic Properties
Compound ID
E3L017948
Internal ID
BDB017948
Molecular formula
C33H33Cl2F2NO6
Molecular weight
648.530000
Exact mass
647.165300
XLogP
7.1582
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 59.00000000 nM
2 activity record(s) imported
InChIKey
JMXJOWWAIDYRLU-SKTNCWGXSA-N
SMILES
CCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](O)(CC)C3(F)CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1
Aliases
BDBM427171 (preferred) US10544132, Example 111 (source_name) BDBM427171 (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:BDBM427171 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427171 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT
PubChem CID135281526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@]1(c2ccc(Cl)cc2)c2c(F)cc([C@](O)(CC)C3(F)CCOCC3)cc2C(=O)N1[C@@H](CC(=O)O)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017948/BDB017948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017948/BDB017948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017948/BDB017948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017948/BDB017948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017948/BDB017948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427171 IC50 59 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427171 IC50 61000 nM Low DOI: 10.7270/Q27H1N06 1