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US10544132, Example 90

E3L017928
Internal ID: BDB017928
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017928/BDB017928.sdf
Basic Properties
Compound ID
E3L017928
Internal ID
BDB017928
Molecular formula
C34H32ClFN4O5
Molecular weight
631.104000
Exact mass
630.204526
XLogP
4.9262
TPSA
120.8400
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 39000.00000000 nM
1 activity record(s) imported
InChIKey
DLDOXTZEZBHSKM-PRLHHBRKSA-N
SMILES
CC[C@](O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CO)c1ccc(C#N)cc1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
Aliases
BDBM427149 (preferred) US10544132, Example 90 (source_name) BDBM427149 (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:BDBM427149 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427149 Open - 10.7270/Q27H1N06
PubChem CID154732997 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([C@@H](CO)c1ccc(C#N)cc1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017928/BDB017928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017928/BDB017928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017928/BDB017928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017928/BDB017928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017928/BDB017928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427149 IC50 39000 nM Low DOI: 10.7270/Q27H1N06 1