< Back to small molecule database

US10544132, Example 82

E3L017920
Internal ID: BDB017920
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017920/BDB017920.sdf
Basic Properties
Compound ID
E3L017920
Internal ID
BDB017920
Molecular formula
C31H33Cl2FNO5P
Molecular weight
620.485000
Exact mass
619.145743
XLogP
6.2541
TPSA
87.0700
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 2.50000000 nM
4 activity record(s) imported
InChIKey
IARKWVZHJYWTDX-WJOKGBTCSA-N
SMILES
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1P(C)(C)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427135 (preferred) US10544132, Example 82 (source_name) BDBM427135 (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:BDBM427135 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427135 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2154M5V
PubChem CID137405337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cc1P(C)(C)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017920/BDB017920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017920/BDB017920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017920/BDB017920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017920/BDB017920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017920/BDB017920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427135 IC50 2.5 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427135 IC50 2.5 nM Very high DOI: 10.7270/Q2154M5V 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427135 IC50 2.5 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427135 IC50 27 nM High DOI: 10.7270/Q2XD14WT 1