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US10717742, Example Ib-141

E3L019245
Internal ID: BDB019245
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019245/BDB019245.sdf
Basic Properties
Compound ID
E3L019245
Internal ID
BDB019245
Molecular formula
C36H29Cl2FN4O4
Molecular weight
671.556000
Exact mass
670.154989
XLogP
7.5822
TPSA
96.6900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 48.00000000 nM
2 activity record(s) imported
InChIKey
NTPHWEOQINJKPH-RKVFUFCESA-N
SMILES
CCOc1cccc(CN2[C@@H]3CCn4c(nc5cc(C(=O)O)ccc54)[C@@H]3[C@@H](c3cccc(Cl)c3F)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM454424 (preferred) US10717742, Example Ib-141 (source_name) BDBM454424 (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:BDBM454424 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454424 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129264197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@@H]3CCn4c(nc5cc(C(=O)O)ccc54)[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/BDB019245/BDB019245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019245/BDB019245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019245/BDB019245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019245/BDB019245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019245/BDB019245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454424 IC50 48 nM High DOI: 10.7270/Q2SJ1PPW 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454424 IC50 48 nM High DOI: 10.7270/Q2J67M16 1