< Back to small molecule database

US10882866, Example Ib-133

E3L020455
Internal ID: BDB020455
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB020455/BDB020455.sdf
Basic Properties
Compound ID
E3L020455
Internal ID
BDB020455
Molecular formula
C30H25Cl2FN4O6S
Molecular weight
659.523000
Exact mass
658.085589
XLogP
4.9595
TPSA
130.8300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 58.00000000 nM
1 activity record(s) imported
InChIKey
OPFIMDKKVPHGTG-YDXRHMNESA-N
SMILES
CS(=O)(=O)OCCN1[C@H]2CCn3c(nc4cc(C(=O)O)ccc43)[C@H]2[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Aliases
BDBM477119 (preferred) US10882866, Example Ib-133 (source_name) BDBM477119 (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:BDBM477119 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM477119 Open - 10.7270/Q2J67M16
PubChem CID155455959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)OCCN1[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/BDB020455/BDB020455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020455/BDB020455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020455/BDB020455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020455/BDB020455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020455/BDB020455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM477119 IC50 58 nM High DOI: 10.7270/Q2J67M16 1