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US10544132, Example 107

E3L017945
Internal ID: BDB017945
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017945/BDB017945.sdf
Basic Properties
Compound ID
E3L017945
Internal ID
BDB017945
Molecular formula
C33H34Cl2FNO6
Molecular weight
630.540000
Exact mass
629.174721
XLogP
7.0661
TPSA
96.3000
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
YDGNPXHTWKENIC-KXLBIAJQSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N([C@@H](CCC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1
Aliases
BDBM427167 (preferred) US10544132, Example 107 (source_name) BDBM427167 (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:BDBM427167 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427167 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT
PubChem CID135281641 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([C@@H](CCC(=O)O)c1ccc(Cl)cc1)[C@@]2(OC)c1ccc(Cl)cc1)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017945/BDB017945.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017945/BDB017945.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017945/BDB017945.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017945/BDB017945.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017945/BDB017945.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427167 IC50 16 nM High DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427167 IC50 78000 nM Low DOI: 10.7270/Q27H1N06 1