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US10544132, Example 25

E3L017866
Internal ID: BDB017866
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB017866/BDB017866.sdf
Basic Properties
Compound ID
E3L017866
Internal ID
BDB017866
Molecular formula
C30H29ClN2O4
Molecular weight
517.025000
Exact mass
516.181585
XLogP
5.0853
TPSA
93.7900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1.80000000 nM
5 activity record(s) imported
InChIKey
KUYDFZZMIJDWQY-SSEXGKCCSA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM427071 (preferred) US10544132, Example 25 (source_name) BDBM427071 (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:BDBM427071 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM427071 Open - 10.7270/Q27H1N06; 10.7270/Q2XD14WT; 10.7270/Q2FJ2MZX; 10.7270/Q2154M5V
PubChem CID135281419 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(C#N)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017866/BDB017866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017866/BDB017866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017866/BDB017866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017866/BDB017866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017866/BDB017866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427071 IC50 1.8 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427071 IC50 7.2 nM Very high DOI: 10.7270/Q27H1N06 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427071 IC50 7.2 nM Very high DOI: 10.7270/Q2FJ2MZX 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427071 IC50 7.2 nM Very high DOI: 10.7270/Q2XD14WT 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM427071 IC50 7.2 nM Very high DOI: 10.7270/Q2154M5V 1