< Back to small molecule database

US11236047, Example 140

E3L023555
Internal ID: BDB023555
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB023555/BDB023555.sdf
Basic Properties
Compound ID
E3L023555
Internal ID
BDB023555
Molecular formula
C29H29Cl2FN2O5
Molecular weight
575.464000
Exact mass
574.143756
XLogP
5.4341
TPSA
81.1200
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 0.70000000 nM
4 activity record(s) imported
InChIKey
LWOJSHCDLMMOQI-SJAHEGMPSA-N
SMILES
CCOCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1
Aliases
BDBM535412 (preferred) US11236047, Example 140 (source_name) BDBM535412 (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:BDBM535412 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM535412 Open - 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX
PubChem CID135282474 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOCC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023555/BDB023555.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023555/BDB023555.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023555/BDB023555.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023555/BDB023555.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023555/BDB023555.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535412 IC50 17 nM High DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535412 IC50 17 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535412 IC50 0.7 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM535412 IC50 0.7 nM Very high DOI: 10.7270/Q2FJ2MZX 1