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US10544132, Example 36

E3L017876
Internal ID: BDB017876
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017876/BDB017876.sdf
Basic Properties
Compound ID
E3L017876
Internal ID
BDB017876
Molecular formula
C30H31Cl2NO6S
Molecular weight
604.552000
Exact mass
603.124914
XLogP
5.2705
TPSA
104.1400
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.90000000 nM
4 activity record(s) imported
InChIKey
RXUWUIRMPWZSAR-SSEXGKCCSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427081 (preferred) US10544132, Example 36 (source_name) BDBM427081 (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:BDBM427081 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427081 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2154M5V
PubChem CID154732958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1S(C)(=O)=O)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017876/BDB017876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017876/BDB017876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017876/BDB017876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017876/BDB017876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017876/BDB017876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427081 IC50 5.1 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427081 IC50 1.9 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427081 IC50 1.9 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427081 IC50 1.9 nM Very high DOI: 10.7270/Q2154M5V 1