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US10717742, Example Ib-133

E3L019241
Internal ID: BDB019241
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB019241/BDB019241.sdf
Basic Properties
Compound ID
E3L019241
Internal ID
BDB019241
Molecular formula
C31H27Cl2FN4O5S
Molecular weight
657.551000
Exact mass
656.106325
XLogP
5.4180
TPSA
121.6000
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
WTNLZAVGEVTJLT-GURVGDRESA-N
SMILES
CS(=O)(=O)CCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM454419 (preferred) US10717742, Example Ib-133 (source_name) BDBM454419 (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:BDBM454419 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM454419 Open - 10.7270/Q2SJ1PPW
PubChem CID129028669 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)CCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB019241/BDB019241.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB019241/BDB019241.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB019241/BDB019241.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB019241/BDB019241.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB019241/BDB019241.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM454419 IC50 58 nM High DOI: 10.7270/Q2SJ1PPW 1