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US10544132, Example 77

E3L017915
Internal ID: BDB017915
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017915/BDB017915.sdf
Basic Properties
Compound ID
E3L017915
Internal ID
BDB017915
Molecular formula
C35H40Cl2FN3O6S
Molecular weight
720.691000
Exact mass
719.199891
XLogP
4.6371
TPSA
110.6200
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 61000.00000000 nM
1 activity record(s) imported
InChIKey
UAASDXMLTUDYGD-VLZNPVHKSA-N
SMILES
CN1CCN(C[C@@](C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(CO)CC2)c2ccc(Cl)cc2)CC1
Aliases
BDBM427130 (preferred) US10544132, Example 77 (source_name) BDBM427130 (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:BDBM427130 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427130 Open - 10.7270/Q27H1N06
PubChem CID154732985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(C[C@@](C)(O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(Cl)cc2S(C)(=O)=O)[C@@]3(OCC2(CO)CC2)c2ccc(Cl)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017915/BDB017915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017915/BDB017915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017915/BDB017915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017915/BDB017915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017915/BDB017915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427130 IC50 61000 nM Low DOI: 10.7270/Q27H1N06 1