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US10544132, Example 116

E3L017952
Internal ID: BDB017952
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017952/BDB017952.sdf
Basic Properties
Compound ID
E3L017952
Internal ID
BDB017952
Molecular formula
C31H30Cl2FNO6
Molecular weight
602.486000
Exact mass
601.143421
XLogP
6.3584
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 88000.00000000 nM
1 activity record(s) imported
InChIKey
NOIABBKIABICFM-IOWSJCHKSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1C(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1
Aliases
BDBM427175 (preferred) US10544132, Example 116 (source_name) BDBM427175 (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:BDBM427175 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427175 Open - 10.7270/Q27H1N06
PubChem CID135281393 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)cc1C(=O)O)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017952/BDB017952.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017952/BDB017952.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017952/BDB017952.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017952/BDB017952.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017952/BDB017952.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427175 IC50 88000 nM Low DOI: 10.7270/Q27H1N06 1