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US10717742, Example Ia-57

E3L019222
Internal ID: BDB019222
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019222/BDB019222.sdf
Basic Properties
Compound ID
E3L019222
Internal ID
BDB019222
Molecular formula
C38H34Cl2FN5O3
Molecular weight
698.626000
Exact mass
697.202274
XLogP
7.5041
TPSA
79.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
49 / 8
Activity summary
IC50 unknown 13.00000000 nM
2 activity record(s) imported
InChIKey
SZERUKUVLUHCAZ-GKECXJKSSA-N
SMILES
CCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)N(C)C)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM454397 (preferred) US10717742, Example Ia-57 (source_name) BDBM454397 (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:BDBM454397 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454397 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3Cc4c5cc(C)c(C(=O)N(C)C)cc5nn4[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019222/BDB019222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019222/BDB019222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019222/BDB019222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019222/BDB019222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019222/BDB019222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454397 IC50 13 nM High DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454397 IC50 13 nM High DOI: 10.7270/Q2J67M16 1