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US10544132, Example 97

E3L017935
Internal ID: BDB017935
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017935/BDB017935.sdf
Basic Properties
Compound ID
E3L017935
Internal ID
BDB017935
Molecular formula
C33H30ClFN4O4
Molecular weight
601.078000
Exact mass
600.193961
XLogP
5.3928
TPSA
100.6100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 45000.00000000 nM
2 activity record(s) imported
InChIKey
CDUKUNZREUVQKN-WNNZTAQKSA-N
SMILES
CC[C@@](O)(c1cc(F)c2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1
Aliases
BDBM427157 (preferred) US10544132, Example 97 (source_name) BDBM427157 (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:BDBM427157 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427157 Open - 10.7270/Q27H1N06; 10.7270/Q2154M5V
PubChem CID154733004 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(C#N)cc1)[C@@]2(O[C@H]1CCOC1)c1ccc(Cl)cc1)c1cn(C)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017935/BDB017935.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017935/BDB017935.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017935/BDB017935.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017935/BDB017935.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017935/BDB017935.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427157 IC50 45000 nM Low DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427157 IC50 45000 nM Low DOI: 10.7270/Q2154M5V 1