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US10717742, Example Ib-49

E3L019223
Internal ID: BDB019223
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019223/BDB019223.sdf
Basic Properties
Compound ID
E3L019223
Internal ID
BDB019223
Molecular formula
C36H29Cl2FN4O4
Molecular weight
671.556000
Exact mass
670.154989
XLogP
7.2805
TPSA
85.6900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
47 / 8
Activity summary
IC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
XLNXPYHNJFUGES-GHFJTSGJSA-N
SMILES
CCOc1cccc(CN2[C@H]3Cn4c(nc5cc(C(=O)OC)ccc54)[C@H]3[C@H](c3cccc(Cl)c3F)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
Aliases
BDBM454398 (preferred) US10717742, Example Ib-49 (source_name) BDBM454398 (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:BDBM454398 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454398 Open - 10.7270/Q2SJ1PPW; 10.7270/Q2J67M16
PubChem CID129028768 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cccc(CN2[C@H]3Cn4c(nc5cc(C(=O)OC)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/BDB019223/BDB019223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019223/BDB019223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019223/BDB019223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019223/BDB019223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019223/BDB019223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454398 IC50 5 nM Very high DOI: 10.7270/Q2J67M16 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454398 IC50 5 nM Very high DOI: 10.7270/Q2SJ1PPW 1